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

C86H58F9N7 — CID 158434242

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

2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole (PubChem CID 158434242) has the molecular formula C86H58F9N7 and a molecular weight of 1360.44 g/mol. Its IUPAC name is 2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole.

Molecular Properties

• Compound Name: 2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole
• PubChem CID: 158434242
• Molecular Formula: C86H58F9N7
• Molecular Weight: 1360.44 g/mol
• Exact Mass: 1359.46
• IUPAC Name: 2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole
• SMILES: [C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3cccc(C)c3c3c(C)cccc32)c(C#N)cc1-n1c2cccc(C)c2c2c(C)cccc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3cccc(C)c3c3c(C)cccc32)c(C(F)(F)F)cc1-n1c2cccc(C)c2c2c(C)cccc21
• InChI: InChI=1S/C43H29F6N3.C43H29F3N4/c1-23-11-6-17-31-37(23)38-24(2)12-7-18-32(38)51(31)35-22-29(43(47,48)49)36(21-27(35)41-28(42(44,45)46)15-10-16-30(41)50-5)52-33-19-8-13-25(3)39(33)40-26(4)14-9-20-34(40)52;1-24-11-6-17-32-38(24)39-25(2)12-7-18-33(39)49(32)36-22-29(42-30(43(44,45)46)15-10-16-31(42)48-5)37(21-28(36)23-47)50-34-19-8-13-26(3)40(34)41-27(4)14-9-20-35(41)50/h6-22H,1-4H3;6-22H,1-4H3
• InChIKey: HCALFEUXTJKHJK-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(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole?

The IUPAC name of 2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole (CID 158434242) is 2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole.

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

The canonical SMILES for 2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole is [C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3cccc(C)c3c3c(C)cccc32)c(C#N)cc1-n1c2cccc(C)c2c2c(C)cccc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1cc(-n2c3cccc(C)c3c3c(C)cccc32)c(C(F)(F)F)cc1-n1c2cccc(C)c2c2c(C)cccc21.

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

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

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

2,5-bis(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-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(4,5-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[4-(4,5-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-4,5-dimethylcarbazole is sourced from PubChem (CID 158434242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).