4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole

C166H120F8N12 — CID 160821104

About 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole

4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole (PubChem CID 160821104) has the molecular formula C166H120F8N12 and a molecular weight of 2434.85 g/mol. Its IUPAC name is 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole.

Molecular Properties

• Compound Name: 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
• PubChem CID: 160821104
• Molecular Formula: C166H120F8N12
• Molecular Weight: 2434.85 g/mol
• Exact Mass: 2432.96
• IUPAC Name: 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
• SMILES: CC(C)(C)c1ccc2c3ccccc3n(-c3cc(C#N)c(-c4c(F)cccc4F)cc3-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2c1.[C-]#[N+]c1cc(-n2c3cc(C)ccc3c3ccc(C)cc32)c(-n2c3cc(C)ccc3c3ccc(C)cc32)cc1-c1c(F)cccc1F.[C-]#[N+]c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)cc1-c1c(F)cccc1F.[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)cc1-c1c(F)cccc1F
• InChI: InChI=1S/C45H37F2N3.2C41H29F2N3.C39H25F2N3/c1-44(2,3)28-18-20-32-30-12-7-9-16-37(30)49(39(32)23-28)41-22-27(26-48)34(43-35(46)14-11-15-36(43)47)25-42(41)50-38-17-10-8-13-31(38)33-21-19-29(24-40(33)50)45(4,5)6;1-23-9-13-35-27(17-23)28-18-24(2)10-14-36(28)45(35)39-21-31(41-32(42)7-6-8-33(41)43)34(44-5)22-40(39)46-37-15-11-25(3)19-29(37)30-20-26(4)12-16-38(30)46;1-23-9-13-27-28-14-10-24(2)18-36(28)45(35(27)17-23)39-21-31(41-32(42)7-6-8-33(41)43)34(44-5)22-40(39)46-37-19-25(3)11-15-29(37)30-16-12-26(4)20-38(30)46;1-23-15-17-35-27(19-23)25-9-4-6-13-33(25)43(35)37-21-29(39-30(40)11-8-12-31(39)41)32(42-3)22-38(37)44-34-14-7-5-10-26(34)28-20-24(2)16-18-36(28)44/h7-25H,1-6H3;2*6-22H,1-4H3;4-22H,1-2H3
• InChIKey: SFOFJJFYRWGTEV-UHFFFAOYSA-N
• XLogP: 46.51
• TPSA: 76.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2434.85
LogP ≤ 5	46.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole?

The IUPAC name of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole (CID 160821104) is 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole.

What is the SMILES notation for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole?

The canonical SMILES for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole is CC(C)(C)c1ccc2c3ccccc3n(-c3cc(C#N)c(-c4c(F)cccc4F)cc3-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c2c1.[C-]#[N+]c1cc(-n2c3cc(C)ccc3c3ccc(C)cc32)c(-n2c3cc(C)ccc3c3ccc(C)cc32)cc1-c1c(F)cccc1F.[C-]#[N+]c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)cc1-c1c(F)cccc1F.[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)cc1-c1c(F)cccc1F.

What is the InChIKey of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole?

The InChIKey is SFOFJJFYRWGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F2N3.2C41H29F2N3.C39H25F2N3/c1-44(2,3)28-18-20-32-30-12-7-9-16-37(30)49(39(32)23-28)41-22-27(26-48)34(43-35(46)14-11-15-36(43)47)25-42(41)50-38-17-10-8-13-31(38)33-21-19-29(24-40(33)50)45(4,5)6;1-23-9-13-35-27(17-23)28-18-24(2)10-14-36(28)45(35)39-21-31(41-32(42)7-6-8-33(41)43)34(44-5)22-40(39)46-37-15-11-25(3)19-29(37)30-20-26(4)12-16-38(30)46;1-23-9-13-27-28-14-10-24(2)18-36(28)45(35(27)17-23)39-21-31(41-32(42)7-6-8-33(41)43)34(44-5)22-40(39)46-37-19-25(3)11-15-29(37)30-16-12-26(4)20-38(30)46;1-23-15-17-35-27(19-23)25-9-4-6-13-33(25)43(35)37-21-29(39-30(40)11-8-12-31(39)41)32(42-3)22-38(37)44-34-14-7-5-10-26(34)28-20-24(2)16-18-36(28)44/h7-25H,1-6H3;2*6-22H,1-4H3;4-22H,1-2H3.

What are the key properties of 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole?

4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole has a molecular weight of 2434.85 g/mol, XLogP of 46.51, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole is sourced from PubChem (CID 160821104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).