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

C71H29F27N4 — CID 155427396

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

2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155427396) has the molecular formula C71H29F27N4 and a molecular weight of 1450.99 g/mol. Its IUPAC name is 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155427396
• Molecular Formula: C71H29F27N4
• Molecular Weight: 1450.99 g/mol
• Exact Mass: 1450.20
• IUPAC Name: 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cc(-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)cc2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C71H29F27N4/c72-63(73,74)39-5-9-44(53(25-39)68(87,88)89)33-1-13-57-49(20-33)50-21-34(45-10-6-40(64(75,76)77)26-54(45)69(90,91)92)2-14-58(50)101(57)61-29-48(37-17-32(30-99)18-43(19-37)67(84,85)86)62(24-38(61)31-100)102-59-15-3-35(46-11-7-41(65(78,79)80)27-55(46)70(93,94)95)22-51(59)52-23-36(4-16-60(52)102)47-12-8-42(66(81,82)83)28-56(47)71(96,97)98/h1-29H
• InChIKey: MTNBSSLAUARISG-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 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155427396) is 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-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)cc2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)cc(C(F)(F)F)c1.

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

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

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

2,5-bis[3,6-bis[2,4-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 2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155427396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).