5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

C141H118Ir4N13O5S-3 — CID 158698829

About 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (PubChem CID 158698829) has the molecular formula C141H118Ir4N13O5S-3 and a molecular weight of 2875.52 g/mol. Its IUPAC name is 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• PubChem CID: 158698829
• Molecular Formula: C141H118Ir4N13O5S-3
• Molecular Weight: 2875.52 g/mol
• Exact Mass: 2876.76
• IUPAC Name: 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• SMILES: CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccc(-c4ccncc4)cc32)c1.CC(C)c1ccnc(C(=O)O)c1.CCCCCCc1cc[c-]c(-c2noc3ccccc23)c1.CN1[CH-]N(c2[c-]cccc2)c2cc(C3CCCCC3)ccc21.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.[c-]1ccccc1-c1nsc2ccccc12.[c-]1ncccc1-c1noc2ccccc12
• InChI: InChI=1S/C31H19N2O.C22H21N3.C20H22N2.C19H20NO.C15H10N.C13H8NS.C12H7N2O.C9H11NO2.4Ir/c1-3-9-21(10-4-1)31-27-20-23(16-18-30(27)34-32-31)22-15-17-29-26(19-22)25-13-7-8-14-28(25)33(29)24-11-5-2-6-12-24;1-16(2)18-5-4-6-20(13-18)25-15-24(3)21-8-7-19(14-22(21)25)17-9-11-23-12-10-17;1-21-15-22(18-10-6-3-7-11-18)20-14-17(12-13-19(20)21)16-8-4-2-5-9-16;1-2-3-4-5-9-15-10-8-11-16(14-15)19-17-12-6-7-13-18(17)21-20-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-6(2)7-3-4-10-8(5-7)9(11)12;;;;/h1-9,11-20H;4-5,7-16H,1-3H3;3,6-7,10,12-16H,2,4-5,8-9H2,1H3;6-8,10,12-14H,2-5,9H2,1H3;1-7,9-11H;1-6,8-9H;1-7H;3-6H,1-2H3,(H,11,12);;;;/q-1;2*-2;4*-1;;;;2*+3
• InChIKey: SRZGKPIOKLVUMT-UHFFFAOYSA-N
• XLogP: 36.15
• TPSA: 197.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2875.52
LogP ≤ 5	36.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The IUPAC name of 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (CID 158698829) is 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

What is the SMILES notation for 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The canonical SMILES for 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccc(-c4ccncc4)cc32)c1.CC(C)c1ccnc(C(=O)O)c1.CCCCCCc1cc[c-]c(-c2noc3ccccc23)c1.CN1[CH-]N(c2[c-]cccc2)c2cc(C3CCCCC3)ccc21.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.[c-]1ccccc1-c1nsc2ccccc12.[c-]1ncccc1-c1noc2ccccc12.

What is the InChIKey of 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The InChIKey is SRZGKPIOKLVUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O.C22H21N3.C20H22N2.C19H20NO.C15H10N.C13H8NS.C12H7N2O.C9H11NO2.4Ir/c1-3-9-21(10-4-1)31-27-20-23(16-18-30(27)34-32-31)22-15-17-29-26(19-22)25-13-7-8-14-28(25)33(29)24-11-5-2-6-12-24;1-16(2)18-5-4-6-20(13-18)25-15-24(3)21-8-7-19(14-22(21)25)17-9-11-23-12-10-17;1-21-15-22(18-10-6-3-7-11-18)20-14-17(12-13-19(20)21)16-8-4-2-5-9-16;1-2-3-4-5-9-15-10-8-11-16(14-15)19-17-12-6-7-13-18(17)21-20-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-6(2)7-3-4-10-8(5-7)9(11)12;;;;/h1-9,11-20H;4-5,7-16H,1-3H3;3,6-7,10,12-16H,2,4-5,8-9H2,1H3;6-8,10,12-14H,2-5,9H2,1H3;1-7,9-11H;1-6,8-9H;1-7H;3-6H,1-2H3,(H,11,12);;;;/q-1;2*-2;4*-1;;;;2*+3.

What are the key properties of 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole has a molecular weight of 2875.52 g/mol, XLogP of 36.15, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;bis(iridium);bis(iridium(3+));1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;3-phenyl-1,2-benzothiazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 158698829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).