benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

C164H179BBrIr3N8O3P-2 — CID 157057471

About benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 157057471) has the molecular formula C164H179BBrIr3N8O3P-2 and a molecular weight of 3008.63 g/mol. Its IUPAC name is benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
• PubChem CID: 157057471
• Molecular Formula: C164H179BBrIr3N8O3P-2
• Molecular Weight: 3008.63 g/mol
• Exact Mass: 3008.20
• IUPAC Name: benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
• SMILES: Brc1ccccc1.CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccncc1.CC(C)Cc1ccncc1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1.[c-]1ccccc1
• InChI: InChI=1S/C26H35OP.C21H27BNO2.C21H20N.C18H14N.2C15H16N.C12H10N.2C9H13N.C6H5Br.2C6H5.3Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-15(2)12-16-10-11-23-19(13-16)17-8-7-9-18(14-17)22-24-20(3,4)21(5,6)25-22;1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-14-10-11-19-18(12-14)17-9-5-8-16(13-17)15-6-3-2-4-7-15;2*1-12(2)10-13-8-9-16-15(11-13)14-6-4-3-5-7-14;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;2*1-8(2)7-9-3-5-10-6-4-9;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;7,9-11,13-15H,12H2,1-6H3;3-9,11-12,14-16H,13H2,1-2H3;2-8,10-13H,1H3;2*3-6,8-9,11-12H,10H2,1-2H3;2-5,7-9H,1H3;2*3-6,8H,7H2,1-2H3;1-5H;2*1-5H;;;/q;6*-1;;;;2*-1;;2*+3
• InChIKey: BZZRENHSJHJVHP-UHFFFAOYSA-N
• XLogP: 41.76
• TPSA: 130.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3008.63
LogP ≤ 5	41.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?

The IUPAC name of benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 157057471) is benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is Brc1ccccc1.CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccncc1.CC(C)Cc1ccncc1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1.[c-]1ccccc1.

What is the InChIKey of benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?

The InChIKey is BZZRENHSJHJVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35OP.C21H27BNO2.C21H20N.C18H14N.2C15H16N.C12H10N.2C9H13N.C6H5Br.2C6H5.3Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-15(2)12-16-10-11-23-19(13-16)17-8-7-9-18(14-17)22-24-20(3,4)21(5,6)25-22;1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-14-10-11-19-18(12-14)17-9-5-8-16(13-17)15-6-3-2-4-7-15;2*1-12(2)10-13-8-9-16-15(11-13)14-6-4-3-5-7-14;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;2*1-8(2)7-9-3-5-10-6-4-9;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;7,9-11,13-15H,12H2,1-6H3;3-9,11-12,14-16H,13H2,1-2H3;2-8,10-13H,1H3;2*3-6,8-9,11-12H,10H2,1-2H3;2-5,7-9H,1H3;2*3-6,8H,7H2,1-2H3;1-5H;2*1-5H;;;/q;6*-1;;;;2*-1;;2*+3.

What are the key properties of benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?

benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 3008.63 g/mol, XLogP of 41.76, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 157057471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).