4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile

C70H34F24N4 — CID 134292968

About 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile

4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile (PubChem CID 134292968) has the molecular formula C70H34F24N4 and a molecular weight of 1387.02 g/mol. Its IUPAC name is 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile.

Molecular Properties

• Compound Name: 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
• PubChem CID: 134292968
• Molecular Formula: C70H34F24N4
• Molecular Weight: 1387.02 g/mol
• Exact Mass: 1386.24
• IUPAC Name: 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
• SMILES: Cc1cc(-c2cc(-n3c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c(-n3c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)cc2C#N)cc(C)n1
• InChI: InChI=1S/C70H34F24N4/c1-32-11-42(12-33(2)96-32)52-30-62(98-59-9-5-36(40-17-48(67(83,84)85)28-49(18-40)68(86,87)88)23-55(59)56-24-37(6-10-60(56)98)41-19-50(69(89,90)91)29-51(20-41)70(92,93)94)61(25-43(52)31-95)97-57-7-3-34(38-13-44(63(71,72)73)26-45(14-38)64(74,75)76)21-53(57)54-22-35(4-8-58(54)97)39-15-46(65(77,78)79)27-47(16-39)66(80,81)82/h3-30H,1-2H3
• InChIKey: WQHACTJGIIMGBK-UHFFFAOYSA-N
• XLogP: 24.25
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1387.02
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile?

The IUPAC name of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile (CID 134292968) is 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile.

What is the SMILES notation for 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile?

The canonical SMILES for 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile is Cc1cc(-c2cc(-n3c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c(-n3c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)cc2C#N)cc(C)n1.

What is the InChIKey of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile?

The InChIKey is WQHACTJGIIMGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H34F24N4/c1-32-11-42(12-33(2)96-32)52-30-62(98-59-9-5-36(40-17-48(67(83,84)85)28-49(18-40)68(86,87)88)23-55(59)56-24-37(6-10-60(56)98)41-19-50(69(89,90)91)29-51(20-41)70(92,93)94)61(25-43(52)31-95)97-57-7-3-34(38-13-44(63(71,72)73)26-45(14-38)64(74,75)76)21-53(57)54-22-35(4-8-58(54)97)39-15-46(65(77,78)79)27-47(16-39)66(80,81)82/h3-30H,1-2H3.

What are the key properties of 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile?

4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile has a molecular weight of 1387.02 g/mol, XLogP of 24.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 134292968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).