4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine

C35H24IrN3O4- — CID 170523980

IUPAC4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cn3)nc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H16N2O4.C11H8N.Ir/c27-23(28)17-5-1-15(2-6-17)19-9-11-21(25-13-19)22-12-10-20(14-26-22)16-3-7-18(8-4-16)24(29)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-14H,(H,27,28)(H,29,30);1-6,8-9H;/q;-1;
InChIKeyVHHKXVSHJNNAIG-UHFFFAOYSA-N
MW742.81 g/mol
LogP7.42
Rot. Bonds6

About 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine

4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine (PubChem CID 170523980) has the molecular formula C35H24IrN3O4- and a molecular weight of 742.81 g/mol. Its IUPAC name is 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
PubChem CID170523980
Molecular FormulaC35H24IrN3O4-
Molecular Weight742.81 g/mol
Exact Mass743.14
IUPAC Name4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cn3)nc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H16N2O4.C11H8N.Ir/c27-23(28)17-5-1-15(2-6-17)19-9-11-21(25-13-19)22-12-10-20(14-26-22)16-3-7-18(8-4-16)24(29)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-14H,(H,27,28)(H,29,30);1-6,8-9H;/q;-1;
InChIKeyVHHKXVSHJNNAIG-UHFFFAOYSA-N
XLogP7.42
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iridium;2-phenylpyridine;5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58421120
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
iridium;tris(2-phenylpyridine)
CID 23386734
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
CID 59156291
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;2-phenylpyridine
CID 162709590
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine?
The IUPAC name of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine (CID 170523980) is 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine.
What is the SMILES notation for 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine?
The canonical SMILES for 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine is O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cn3)nc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine?
The InChIKey is VHHKXVSHJNNAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4.C11H8N.Ir/c27-23(28)17-5-1-15(2-6-17)19-9-11-21(25-13-19)22-12-10-20(14-26-22)16-3-7-18(8-4-16)24(29)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-14H,(H,27,28)(H,29,30);1-6,8-9H;/q;-1;.
What are the key properties of 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine?
4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine has a molecular weight of 742.81 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine is sourced from PubChem (CID 170523980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).