3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

C71H29F27N4 — CID 137386936

About 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386936) has the molecular formula C71H29F27N4 and a molecular weight of 1450.99 g/mol. Its IUPAC name is 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 137386936
• Molecular Formula: C71H29F27N4
• Molecular Weight: 1450.99 g/mol
• Exact Mass: 1450.20
• IUPAC Name: 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-c2c(-n3c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)cc(C#N)cc2-n2c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C71H29F27N4/c72-63(73,74)43-10-32(30-99)9-42(21-43)62-60(101-56-22-34(38-13-44(64(75,76)77)26-45(14-38)65(78,79)80)1-5-52(56)53-6-2-35(23-57(53)101)39-15-46(66(81,82)83)27-47(16-39)67(84,85)86)11-33(31-100)12-61(62)102-58-24-36(40-17-48(68(87,88)89)28-49(18-40)69(90,91)92)3-7-54(58)55-8-4-37(25-59(55)102)41-19-50(70(93,94)95)29-51(20-41)71(96,97)98/h1-29H
• InChIKey: VIRAHURQQJCFQD-UHFFFAOYSA-N
• XLogP: 25.13
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1450.99
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 137386936) is 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2c(-n3c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)cc(C#N)cc2-n2c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1.

What is the InChIKey of 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is VIRAHURQQJCFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H29F27N4/c72-63(73,74)43-10-32(30-99)9-42(21-43)62-60(101-56-22-34(38-13-44(64(75,76)77)26-45(14-38)65(78,79)80)1-5-52(56)53-6-2-35(23-57(53)101)39-15-46(66(81,82)83)27-47(16-39)67(84,85)86)11-33(31-100)12-61(62)102-58-24-36(40-17-48(68(87,88)89)28-49(18-40)69(90,91)92)3-7-54(58)55-8-4-37(25-59(55)102)41-19-50(70(93,94)95)29-51(20-41)71(96,97)98/h1-29H.

What are the key properties of 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1450.99 g/mol, XLogP of 25.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).