2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

C124H97Ir4N10O4S2-7 — CID 158788501

About 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (PubChem CID 158788501) has the molecular formula C124H97Ir4N10O4S2-7 and a molecular weight of 2624.21 g/mol. Its IUPAC name is 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• PubChem CID: 158788501
• Molecular Formula: C124H97Ir4N10O4S2-7
• Molecular Weight: 2624.21 g/mol
• Exact Mass: 2625.57
• IUPAC Name: 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• SMILES: CC(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1cc[c-]c(-c2nccn2-c2ccccc2)c1.CC(C)c1ccnc(-c2[c-]ccc(C3CCCC3)c2)c1.O=C(O)c1cc(-c2ccccc2)ccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1nsc2ccccc12.[c-]1ncccc1-c1noc2ccccc12
• InChI: InChI=1S/C23H12NS.C19H22N.C18H17N2.C14H14N.C13H8NO.C13H8NS.C12H7N2O.C12H9NO2.4Ir/c1-2-5-16(6-3-1)23-22-18-12-11-15-8-4-7-14-9-10-17(21(18)20(14)15)13-19(22)25-24-23;1-14(2)16-10-11-20-19(13-16)18-9-5-8-17(12-18)15-6-3-4-7-15;1-14(2)15-7-6-8-16(13-15)18-19-11-12-20(18)17-9-4-3-5-10-17;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;2*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;14-12(15)11-8-10(6-7-13-11)9-4-2-1-3-5-9;;;;/h1-5,7-13H;5,8,10-15H,3-4,6-7H2,1-2H3;3-7,9-14H,1-2H3;3-8,10-11H,1-2H3;2*1-6,8-9H;1-7H;1-8H,(H,14,15);;;;/q7*-1
• InChIKey: BSBPPIGJATVQCA-UHFFFAOYSA-N
• XLogP: 32.31
• TPSA: 184.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2624.21
LogP ≤ 5	32.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The IUPAC name of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (CID 158788501) is 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

What is the SMILES notation for 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The canonical SMILES for 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is CC(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1cc[c-]c(-c2nccn2-c2ccccc2)c1.CC(C)c1ccnc(-c2[c-]ccc(C3CCCC3)c2)c1.O=C(O)c1cc(-c2ccccc2)ccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2cc3ccc4cccc5ccc(c12)c3c45.[c-]1ccccc1-c1nsc2ccccc12.[c-]1ncccc1-c1noc2ccccc12.

What is the InChIKey of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The InChIKey is BSBPPIGJATVQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NS.C19H22N.C18H17N2.C14H14N.C13H8NO.C13H8NS.C12H7N2O.C12H9NO2.4Ir/c1-2-5-16(6-3-1)23-22-18-12-11-15-8-4-7-14-9-10-17(21(18)20(14)15)13-19(22)25-24-23;1-14(2)16-10-11-20-19(13-16)18-9-5-8-17(12-18)15-6-3-4-7-15;1-14(2)15-7-6-8-16(13-15)18-19-11-12-20(18)17-9-4-3-5-10-17;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;2*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;14-12(15)11-8-10(6-7-13-11)9-4-2-1-3-5-9;;;;/h1-5,7-13H;5,8,10-15H,3-4,6-7H2,1-2H3;3-7,9-14H,1-2H3;3-8,10-11H,1-2H3;2*1-6,8-9H;1-7H;1-8H,(H,14,15);;;;/q7*-1;;;;;.

What are the key properties of 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole has a molecular weight of 2624.21 g/mol, XLogP of 32.31, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;tetrakis(iridium);3-phenyl-1,2-benzothiazole;3-phenyl-1,2-benzoxazole;1-phenyl-2-(3-propan-2-ylbenzene-6-id-1-yl)imidazole;4-phenylpyridine-2-carboxylic acid;3-phenyl-5-thia-4-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 158788501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).