4,4,4,4-(Porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)

Catalog Number	ACM14609542-5
CAS	14609-54-2
Structure
Synonyms	meso-Tetra(4-carboxyphenyl)porphine; Tetrakis(4-carboxyphenyl)porphyrin
IUPAC Name	4-[10,15,20-tris(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
Molecular Weight	790.77
Molecular Formula	C48H30N4O8
Canonical SMILES	C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O
InChI	HHDUMDVQUCBCEY-UHFFFAOYSA-N
InChI Key	InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
Melting Point	>300 °C
Purity	97%
Appearance	Purple powder
Complexity	1310
Covalently-Bonded Unit Count	1
Exact Mass	790.20636393
Heavy Atom Count	60
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	6
Monoisotopic Mass	790.20636393
Rotatable Bond Count	8
Topological Polar Surface Area	207 Ų

Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C48H30N4O8.

What is the synonyms of the compound?

The synonyms of the compound include meso-Tetra(4-carboxyphenyl)porphine, 4,4,4,4-(POrphine-5,10,15,20-tetrayl)tetrakis(benzoic acid), Tetrakis (4-carboxyphenyl) porphyrin, and Tetracarboxyphenylporphine.

What is the molecular weight of the compound?

The molecular weight of the compound is 790.8 g/mol.

When was the compound created?

The compound was created on November 24, 2014.

When was the compound last modified?

The compound was last modified on December 2, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 4-[10,15,20-tris(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

What is the InChIKey of the compound?

The InChIKey of the compound is HHDUMDVQUCBCEY-UHFFFAOYSA-N.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 8.5.

How many hydrogen bond acceptor counts does the compound have?

The compound has 10 hydrogen bond acceptor counts.