2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole

C86H58F9N7 — CID 159967050

About 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole

2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole (PubChem CID 159967050) has the molecular formula C86H58F9N7 and a molecular weight of 1360.44 g/mol. Its IUPAC name is 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
• PubChem CID: 159967050
• Molecular Formula: C86H58F9N7
• Molecular Weight: 1360.44 g/mol
• Exact Mass: 1359.46
• IUPAC Name: 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
• SMILES: [C-]#[N+]c1cc(-c2cc(-n3c4ccc(C)cc4c4cc(C)ccc43)c(C#N)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccc(C)cc4c4cc(C)ccc43)c(C(F)(F)F)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C43H29F6N3.C43H29F3N4/c1-23-6-10-36-31(14-23)32-15-24(2)7-11-37(32)51(36)40-22-35(43(47,48)49)41(21-30(40)27-18-28(42(44,45)46)20-29(19-27)50-5)52-38-12-8-25(3)16-33(38)34-17-26(4)9-13-39(34)52;1-24-6-10-37-33(14-24)34-15-25(2)7-11-38(34)49(37)41-22-32(28-18-30(43(44,45)46)21-31(19-28)48-5)42(20-29(41)23-47)50-39-12-8-26(3)16-35(39)36-17-27(4)9-13-40(36)50/h6-22H,1-4H3;6-22H,1-4H3
• InChIKey: OEBJCGIPUPGDBF-UHFFFAOYSA-N
• XLogP: 25.59
• TPSA: 52.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.44
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?

The IUPAC name of 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole (CID 159967050) is 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole.

What is the SMILES notation for 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?

The canonical SMILES for 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole is [C-]#[N+]c1cc(-c2cc(-n3c4ccc(C)cc4c4cc(C)ccc43)c(C#N)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)cc(C(F)(F)F)c1.[C-]#[N+]c1cc(-c2cc(-n3c4ccc(C)cc4c4cc(C)ccc43)c(C(F)(F)F)cc2-n2c3ccc(C)cc3c3cc(C)ccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?

The InChIKey is OEBJCGIPUPGDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F6N3.C43H29F3N4/c1-23-6-10-36-31(14-23)32-15-24(2)7-11-37(32)51(36)40-22-35(43(47,48)49)41(21-30(40)27-18-28(42(44,45)46)20-29(19-27)50-5)52-38-12-8-25(3)16-33(38)34-17-26(4)9-13-39(34)52;1-24-6-10-37-33(14-24)34-15-25(2)7-11-38(34)49(37)41-22-32(28-18-30(43(44,45)46)21-31(19-28)48-5)42(20-29(41)23-47)50-39-12-8-26(3)16-35(39)36-17-27(4)9-13-40(36)50/h6-22H,1-4H3;6-22H,1-4H3.

What are the key properties of 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole?

2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 1360.44 g/mol, XLogP of 25.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 159967050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).