4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C71H29F27N4 — CID 162571618

About 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 162571618) has the molecular formula C71H29F27N4 and a molecular weight of 1450.99 g/mol. Its IUPAC name is 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 162571618
• Molecular Formula: C71H29F27N4
• Molecular Weight: 1450.99 g/mol
• Exact Mass: 1450.20
• IUPAC Name: 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-n2c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-n2c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc1-c1c(C#N)cccc1C(F)(F)F
• InChI: InChI=1S/C71H29F27N4/c72-63(73,74)38-8-16-42(52(25-38)68(87,88)89)32-4-12-46-47-13-5-33(43-17-9-39(64(75,76)77)26-53(43)69(90,91)92)21-57(47)101(56(46)20-32)60-24-37(31-100)50(62-36(30-99)2-1-3-51(62)67(84,85)86)29-61(60)102-58-22-34(44-18-10-40(65(78,79)80)27-54(44)70(93,94)95)6-14-48(58)49-15-7-35(23-59(49)102)45-19-11-41(66(81,82)83)28-55(45)71(96,97)98/h1-29H
• InChIKey: SCQARRNHSZOJLA-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 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 162571618) is 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-n2c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc1-c1c(C#N)cccc1C(F)(F)F.

What is the InChIKey of 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?

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

What are the key properties of 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?

4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(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 4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 162571618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).