3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole

C86H58F9N7 — CID 162249866

About 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole

3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole (PubChem CID 162249866) has the molecular formula C86H58F9N7 and a molecular weight of 1360.44 g/mol. Its IUPAC name is 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole.

Molecular Properties

• Compound Name: 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole
• PubChem CID: 162249866
• Molecular Formula: C86H58F9N7
• Molecular Weight: 1360.44 g/mol
• Exact Mass: 1359.46
• IUPAC Name: 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole
• SMILES: [C-]#[N+]c1cccc(C(F)(F)F)c1-c1c(-n2c3c(C)cccc3c3cccc(C)c32)cc(C#N)cc1-n1c2c(C)cccc2c2cccc(C)c21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1c(-n2c3c(C)cccc3c3cccc(C)c32)cc(C(F)(F)F)cc1-n1c2c(C)cccc2c2cccc(C)c21
• InChI: InChI=1S/C43H29F6N3.C43H29F3N4/c1-23-11-6-15-28-29-16-7-12-24(2)39(29)51(38(23)28)34-21-27(42(44,45)46)22-35(37(34)36-32(43(47,48)49)19-10-20-33(36)50-5)52-40-25(3)13-8-17-30(40)31-18-9-14-26(4)41(31)52;1-24-11-6-15-29-30-16-7-12-25(2)40(30)49(39(24)29)35-21-28(23-47)22-36(38(35)37-33(43(44,45)46)19-10-20-34(37)48-5)50-41-26(3)13-8-17-31(41)32-18-9-14-27(4)42(32)50/h6-22H,1-4H3;6-22H,1-4H3
• InChIKey: ZXVMUMRLJXWPNJ-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 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

The IUPAC name of 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole (CID 162249866) is 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole.

What is the SMILES notation for 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

The canonical SMILES for 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole is [C-]#[N+]c1cccc(C(F)(F)F)c1-c1c(-n2c3c(C)cccc3c3cccc(C)c32)cc(C#N)cc1-n1c2c(C)cccc2c2cccc(C)c21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1c(-n2c3c(C)cccc3c3cccc(C)c32)cc(C(F)(F)F)cc1-n1c2c(C)cccc2c2cccc(C)c21.

What is the InChIKey of 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

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

What are the key properties of 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole?

3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-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 3,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-(1,8-dimethylcarbazol-9-yl)-2-[2-isocyano-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-1,8-dimethylcarbazole is sourced from PubChem (CID 162249866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).