1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C98H79F5Ir2N17O-3 — CID 161135612

About 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 161135612) has the molecular formula C98H79F5Ir2N17O-3 and a molecular weight of 1990.25 g/mol. Its IUPAC name is 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 161135612
• Molecular Formula: C98H79F5Ir2N17O-3
• Molecular Weight: 1990.25 g/mol
• Exact Mass: 1990.58
• IUPAC Name: 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CCC(C)n1c2ccccc2c2ccccc21.Cc1nc2ccccc2n1-c1nc(-n2c(C)nc3ccccc32)nc(-n2c(C)nc3ccccc32)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C27H21N9.C24H22N2O.C16H17N.C11H6F2N.C11H8N.C9H5F3N3.2Ir/c1-16-28-19-10-4-7-13-22(19)34(16)25-31-26(35-17(2)29-20-11-5-8-14-23(20)35)33-27(32-25)36-18(3)30-21-12-6-9-15-24(21)36;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;/h4-15H,1-3H3;4-16H,1-3H3;4-12H,3H2,1-2H3;1-4,6-7H;1-6,8-9H;1-5H;;/q;;;3*-1
• InChIKey: FMPUSKARLIJFIA-UHFFFAOYSA-N
• XLogP: 23.44
• TPSA: 201.64 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.25
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 161135612) is 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CCC(C)n1c2ccccc2c2ccccc21.Cc1nc2ccccc2n1-c1nc(-n2c(C)nc3ccccc32)nc(-n2c(C)nc3ccccc32)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is FMPUSKARLIJFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N9.C24H22N2O.C16H17N.C11H6F2N.C11H8N.C9H5F3N3.2Ir/c1-16-28-19-10-4-7-13-22(19)34(16)25-31-26(35-17(2)29-20-11-5-8-14-23(20)35)33-27(32-25)36-18(3)30-21-12-6-9-15-24(21)36;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;/h4-15H,1-3H3;4-16H,1-3H3;4-12H,3H2,1-2H3;1-4,6-7H;1-6,8-9H;1-5H;;/q;;;3*-1;;.

What are the key properties of 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 1990.25 g/mol, XLogP of 23.44, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]-2-methylbenzimidazole;9-butan-2-ylcarbazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium);2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 161135612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).