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

C70H30F24N4 — CID 146237920

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

2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (PubChem CID 146237920) has the molecular formula C70H30F24N4 and a molecular weight of 1382.99 g/mol. Its IUPAC name is 2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
• PubChem CID: 146237920
• Molecular Formula: C70H30F24N4
• Molecular Weight: 1382.99 g/mol
• Exact Mass: 1382.21
• IUPAC Name: 2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
• SMILES: N#Cc1cccc(-c2cc(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c(C#N)c(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2)c1
• InChI: InChI=1S/C70H30F24N4/c71-63(72,73)40-8-12-44(53(27-40)67(83,84)85)35-4-16-57-48(21-35)49-22-36(45-13-9-41(64(74,75)76)28-54(45)68(86,87)88)5-17-58(49)97(57)61-25-39(34-3-1-2-33(20-34)31-95)26-62(52(61)32-96)98-59-18-6-37(46-14-10-42(65(77,78)79)29-55(46)69(89,90)91)23-50(59)51-24-38(7-19-60(51)98)47-15-11-43(66(80,81)82)30-56(47)70(92,93)94/h1-30H
• InChIKey: QGPUUKPADRJYCU-UHFFFAOYSA-N
• XLogP: 24.11
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.99
LogP ≤ 5	24.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (CID 146237920) is 2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

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

The canonical SMILES for 2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c(C#N)c(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2)c1.

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

The InChIKey is QGPUUKPADRJYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H30F24N4/c71-63(72,73)40-8-12-44(53(27-40)67(83,84)85)35-4-16-57-48(21-35)49-22-36(45-13-9-41(64(74,75)76)28-54(45)68(86,87)88)5-17-58(49)97(57)61-25-39(34-3-1-2-33(20-34)31-95)26-62(52(61)32-96)98-59-18-6-37(46-14-10-42(65(77,78)79)29-55(46)69(89,90)91)23-50(59)51-24-38(7-19-60(51)98)47-15-11-43(66(80,81)82)30-56(47)70(92,93)94/h1-30H.

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

2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile has a molecular weight of 1382.99 g/mol, XLogP of 24.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 146237920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).