tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole

C133H117Ir4N9OS-6 — CID 158189631

About tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole

tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole (PubChem CID 158189631) has the molecular formula C133H117Ir4N9OS-6 and a molecular weight of 2658.40 g/mol. Its IUPAC name is tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole.

Molecular Properties

• Compound Name: tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole
• PubChem CID: 158189631
• Molecular Formula: C133H117Ir4N9OS-6
• Molecular Weight: 2658.40 g/mol
• Exact Mass: 2659.77
• IUPAC Name: tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole
• SMILES: Cc1[c-]c(-c2ccccn2)c(CCCCCc2ccccc2)cn1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(CCCCCCCc3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(CCCCc2ccccc2)ccc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2n1-c1ccccc1.[c-]1cncc(CCc2ccccc2)c1-c1nc2ccccc2o1
• InChI: InChI=1S/C25H17N2.C25H28N.C23H20NS.C22H23N2.C20H15N2O.C18H14N.4Ir/c1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;1-21-17-18-25(26-20-21)24-16-10-15-23(19-24)14-7-4-2-3-6-11-22-12-8-5-9-13-22;1-2-8-18(9-3-1)10-4-5-11-19-14-16-20(17-15-19)23-24-21-12-6-7-13-22(21)25-23;1-18-16-21(22-14-8-9-15-23-22)20(17-24-18)13-7-3-6-12-19-10-4-2-5-11-19;1-2-6-15(7-3-1)10-11-16-14-21-13-12-17(16)20-22-18-8-4-5-9-19(18)23-20;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;;;;/h1-12,14-18H;5,8-10,12-13,15,17-20H,2-4,6-7,11,14H2,1H3;1-3,6-9,12-16H,4-5,10-11H2;2,4-5,8-11,14-15,17H,3,6-7,12-13H2,1H3;1-9,13-14H,10-11H2;2-8,10-13H,1H3;;;;/q6*-1
• InChIKey: KZWZPMAXKHJQHE-UHFFFAOYSA-N
• XLogP: 33.28
• TPSA: 121.19 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2658.40
LogP ≤ 5	33.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole?

The IUPAC name of tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole (CID 158189631) is tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole.

What is the SMILES notation for tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole?

The canonical SMILES for tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole is Cc1[c-]c(-c2ccccn2)c(CCCCCc2ccccc2)cn1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(CCCCCCCc3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc(CCCCc2ccccc2)ccc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2n1-c1ccccc1.[c-]1cncc(CCc2ccccc2)c1-c1nc2ccccc2o1.

What is the InChIKey of tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole?

The InChIKey is KZWZPMAXKHJQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N2.C25H28N.C23H20NS.C22H23N2.C20H15N2O.C18H14N.4Ir/c1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;1-21-17-18-25(26-20-21)24-16-10-15-23(19-24)14-7-4-2-3-6-11-22-12-8-5-9-13-22;1-2-8-18(9-3-1)10-4-5-11-19-14-16-20(17-15-19)23-24-21-12-6-7-13-22(21)25-23;1-18-16-21(22-14-8-9-15-23-22)20(17-24-18)13-7-3-6-12-19-10-4-2-5-11-19;1-2-6-15(7-3-1)10-11-16-14-21-13-12-17(16)20-22-18-8-4-5-9-19(18)23-20;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;;;;/h1-12,14-18H;5,8-10,12-13,15,17-20H,2-4,6-7,11,14H2,1H3;1-3,6-9,12-16H,4-5,10-11H2;2,4-5,8-11,14-15,17H,3,6-7,12-13H2,1H3;1-9,13-14H,10-11H2;2-8,10-13H,1H3;;;;/q6*-1;;;;.

What are the key properties of tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole?

tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole has a molecular weight of 2658.40 g/mol, XLogP of 33.28, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole is sourced from PubChem (CID 158189631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).