DavePhos-Pd-G3

Catalog Number	ACM1445085879-1
CAS	1445085-87-9
Structure
Synonyms	[2-(Dicyclohexylphosphino)-2-(N,N-dimethylamino)-1,1-biphenyl]-2-(2-amino-1,1-biphenyl)]palladium(II) methanesulfonate
IUPAC Name	2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;methanesulfonic acid;palladium;2-phenylaniline;
Molecular Weight	763.29
Molecular Formula	C39H49N2O3PPdS
Canonical SMILES	CN(C)C1=CC=CC=C1C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd];
InChI	InChI=1S/C26H36NP.C12H10N.CH4O3S.Pd/c1-27(2)25-19-11-9-17-23(25)24-18-10-12-20-26(24)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-12,17-22H,3-8,13-16H2,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;;
InChI Key	AYDJJLODFHACTR-UHFFFAOYSA-N;
Melting Point	183-200 °C
Purity	98%
Appearance	Powder
Complexity	786
Covalently-Bonded Unit Count	4
Exact Mass	763.231g/mol
Formal Charge	-1
Heavy Atom Count	47
Monoisotopic Mass	763.231g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	92A^2

Q&A

What is the molecular formula of DavePhos-Pd-G3?

The molecular formula of DavePhos-Pd-G3 is C27H43N2O3PPdS.

When was DavePhos-Pd-G3 created?

DavePhos-Pd-G3 was created on November 1, 2021.

What is the molecular weight of DavePhos-Pd-G3?

The molecular weight of DavePhos-Pd-G3 is 613.1 g/mol.

What is the IUPAC name of DavePhos-Pd-G3?

The IUPAC name of DavePhos-Pd-G3 is azane;2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;methanesulfonic acid;palladium.

What is the InChIKey of DavePhos-Pd-G3?

The InChIKey of DavePhos-Pd-G3 is XDCLPZGCFVAABG-UHFFFAOYSA-N.

What is the canonical SMILES of DavePhos-Pd-G3?

The canonical SMILES of DavePhos-Pd-G3 is CN(C)C1=CC=CC=C1C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.CS(=O)(=O)O.N.[Pd].

How many hydrogen bond donor counts are there in DavePhos-Pd-G3?

There are 2 hydrogen bond donor counts in DavePhos-Pd-G3.

How many hydrogen bond acceptor counts are there in DavePhos-Pd-G3?

There are 5 hydrogen bond acceptor counts in DavePhos-Pd-G3.

How many rotatable bond counts are there in DavePhos-Pd-G3?

There are 5 rotatable bond counts in DavePhos-Pd-G3.

Is DavePhos-Pd-G3 a canonicalized compound?

Yes, DavePhos-Pd-G3 is a canonicalized compound.