2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)

Catalog Number	ACM24803994-4
CAS	24803-99-4
Structure
Synonyms	Nickel(2+);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
IUPAC Name	nickel(2+);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
Molecular Weight	591.5
Molecular Formula	C36H44N4Ni
Canonical SMILES	CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(=C3CC)CC)CC.[Ni+2]
InChI	InChI=1S/C36H44N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2
InChI Key	DIGQQRGHPATISA-UHFFFAOYSA-N
Melting Point	>300 °C
Purity	98%
Storage	room temperature
Complexity	1150
Covalently-Bonded Unit Count	2
Exact Mass	590.291939
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Monoisotopic Mass	590.291939
Rotatable Bond Count	8
Topological Polar Surface Area	26.7 Ų

Q&A

What is the molecular formula of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The molecular formula is C36H44N4Ni.

When was 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II) created and modified?

It was created on 2005-03-27 and last modified on 2023-12-02.

What is the molecular weight of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The molecular weight is 591.5 g/mol.

What is the IUPAC Name of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The IUPAC Name is nickel(2+);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide.

What is the InChI of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The InChI is InChI=1S/C36H44N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2.

What is the InChIKey of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The InChIKey is DIGQQRGHPATISA-UHFFFAOYSA-N.

What is the Canonical SMILES of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The Canonical SMILES is CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)C(=C3CC)CC)CC).[Ni+2].

What is the CAS number of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The CAS number is 24803-99-4.

What is the hydrogen bond donor count of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The hydrogen bond donor count is 0.

What is the covalently-bonded unit count of 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine nickel(II)?

The covalently-bonded unit count is 2.