bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid

C194H159Ir3N8O3S-5 — CID 159240228

About bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid

bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid (PubChem CID 159240228) has the molecular formula C194H159Ir3N8O3S-5 and a molecular weight of 3259.18 g/mol. Its IUPAC name is bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid
• PubChem CID: 159240228
• Molecular Formula: C194H159Ir3N8O3S-5
• Molecular Weight: 3259.18 g/mol
• Exact Mass: 3259.12
• IUPAC Name: bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid
• SMILES: Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)cc2c(-c3ccccc3)cc(-c3ccccc3)cc12.Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)cc2c(-c3ccccc3)cc(-c3ccccc3)cc12.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc(N(c2ccccc2)c2ccccc2)c2ccccc2n1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2o1
• InChI: InChI=1S/2C53H46N.C32H22N3.C31H28NS.C19H12NO.C6H5NO2.3Ir/c2*1-38-19-16-20-39(2)52(38)53-50-36-47(42-26-12-6-13-27-42)35-48(43-28-14-7-15-29-43)49(50)37-51(54-53)46-32-18-31-45(34-46)44-30-17-25-41(33-44)24-9-4-3-8-21-40-22-10-5-11-23-40;1-4-13-24(14-5-1)25-15-12-16-26(23-25)31-33-30-22-11-10-21-29(30)32(34-31)35(27-17-6-2-7-18-27)28-19-8-3-9-20-28;1(4-12-24-13-6-3-7-14-24)2-5-15-25-16-10-17-26(22-25)27-18-11-19-28(23-27)31-32-29-20-8-9-21-30(29)33-31;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;8-6(9)5-3-1-2-4-7-5;;;/h2*5-7,10-20,22-23,25-31,33-37H,3-4,8-9,21,24H2,1-2H3;1-15,17-23H;3,6-11,13-14,16-18,20-23H,1-2,4-5,12,15H2;1-9,11-13H;1-4H,(H,8,9);;;/q5*-1
• InChIKey: DRCWFMXBNHDREN-UHFFFAOYSA-N
• XLogP: 51.41
• TPSA: 143.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3259.18
LogP ≤ 5	51.41
H-Bond Donors ≤ 5	1
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 bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid?

The IUPAC name of bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid (CID 159240228) is bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid?

The canonical SMILES for bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid is Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)cc2c(-c3ccccc3)cc(-c3ccccc3)cc12.Cc1cccc(C)c1-c1nc(-c2[c-]ccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)cc2c(-c3ccccc3)cc(-c3ccccc3)cc12.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(CCCCCCc3ccccc3)c2)cc1-c1nc2ccccc2s1.[c-]1ccc(-c2ccccc2)cc1-c1nc(N(c2ccccc2)c2ccccc2)c2ccccc2n1.[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2o1.

What is the InChIKey of bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid?

The InChIKey is DRCWFMXBNHDREN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C53H46N.C32H22N3.C31H28NS.C19H12NO.C6H5NO2.3Ir/c2*1-38-19-16-20-39(2)52(38)53-50-36-47(42-26-12-6-13-27-42)35-48(43-28-14-7-15-29-43)49(50)37-51(54-53)46-32-18-31-45(34-46)44-30-17-25-41(33-44)24-9-4-3-8-21-40-22-10-5-11-23-40;1-4-13-24(14-5-1)25-15-12-16-26(23-25)31-33-30-22-11-10-21-29(30)32(34-31)35(27-17-6-2-7-18-27)28-19-8-3-9-20-28;1(4-12-24-13-6-3-7-14-24)2-5-15-25-16-10-17-26(22-25)27-18-11-19-28(23-27)31-32-29-20-8-9-21-30(29)33-31;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;8-6(9)5-3-1-2-4-7-5;;;/h2*5-7,10-20,22-23,25-31,33-37H,3-4,8-9,21,24H2,1-2H3;1-15,17-23H;3,6-11,13-14,16-18,20-23H,1-2,4-5,12,15H2;1-9,11-13H;1-4H,(H,8,9);;;/q5*-1;;;;.

What are the key properties of bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid?

bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid has a molecular weight of 3259.18 g/mol, XLogP of 51.41, 41 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(2,6-dimethylphenyl)-5,7-diphenyl-3-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]isoquinoline);N,N-diphenyl-2-(3-phenylbenzene-6-id-1-yl)quinazolin-4-amine;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole;2-[3-[3-(6-phenylhexyl)phenyl]benzene-6-id-1-yl]-1,3-benzothiazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 159240228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).