bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide

C103H82ClF8Ir6N10O4P2-6 — CID 157340731

About bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide

bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide (PubChem CID 157340731) has the molecular formula C103H82ClF8Ir6N10O4P2-6 and a molecular weight of 2926.54 g/mol. Its IUPAC name is bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide.

Molecular Properties

• Compound Name: bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide
• PubChem CID: 157340731
• Molecular Formula: C103H82ClF8Ir6N10O4P2-6
• Molecular Weight: 2926.54 g/mol
• Exact Mass: 2929.34
• IUPAC Name: bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide
• SMILES: CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.COc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2cccnn2)c(F)c1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccccn1.O=C(O)c1ccccn1.PCCP.[C-]#N.[CH-]=O.[Cl-].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C13H11F2N2.C12H6F4N.C12H10NO.2C12H10.2C11H8N.C10H5F2N2.C6H5NO2.C2H8P2.CN.CHO.ClH.6Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;13-10-7-8(12(14,15)16)4-5-9(10)11-3-1-2-6-17-11;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-7-3-4-8(9(12)6-7)10-2-1-5-13-14-10;8-6(9)5-3-1-2-4-7-5;3-1-2-4;2*1-2;;;;;;;/h3,5-8H,1-2H3;1-4,6-7H;2-5,7-9H,1H3;2*1-10H;2*1-6,8-9H;1-3,5-6H;1-4H,(H,8,9);1-4H2;;1H;1H;;;;;;/q3*-1;;;3*-1;;;2*-1;;;;;;;+3/p-1
• InChIKey: LCHXRUGOAAALHC-UHFFFAOYSA-M
• XLogP: 21.51
• TPSA: 193.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2926.54
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide?

The IUPAC name of bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide (CID 157340731) is bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide.

What is the SMILES notation for bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide?

The canonical SMILES for bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide is CN(C)c1ccnc(-c2[c-]cc(F)cc2F)c1.COc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2cccnn2)c(F)c1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccccn1.O=C(O)c1ccccn1.PCCP.[C-]#N.[CH-]=O.[Cl-].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.

What is the InChIKey of bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide?

The InChIKey is LCHXRUGOAAALHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F2N2.C12H6F4N.C12H10NO.2C12H10.2C11H8N.C10H5F2N2.C6H5NO2.C2H8P2.CN.CHO.ClH.6Ir/c1-17(2)10-5-6-16-13(8-10)11-4-3-9(14)7-12(11)15;13-10-7-8(12(14,15)16)4-5-9(10)11-3-1-2-6-17-11;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-7-3-4-8(9(12)6-7)10-2-1-5-13-14-10;8-6(9)5-3-1-2-4-7-5;3-1-2-4;2*1-2;;;;;;;/h3,5-8H,1-2H3;1-4,6-7H;2-5,7-9H,1H3;2*1-10H;2*1-6,8-9H;1-3,5-6H;1-4H,(H,8,9);1-4H2;;1H;1H;;;;;;/q3*-1;;;3*-1;;;2*-1;;;;;;;+3/p-1.

What are the key properties of bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide?

bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide has a molecular weight of 2926.54 g/mol, XLogP of 21.51, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1'-biphenyl);2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;3-(2,4-difluorobenzene-6-id-1-yl)pyridazine;2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);iridium(3+);methanone;2-(4-methoxybenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phosphanylethylphosphane;pyridine-2-carboxylic acid;chloride;cyanide is sourced from PubChem (CID 157340731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).