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

C70H30F27N3 — CID 146238208

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

3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 146238208) has the molecular formula C70H30F27N3 and a molecular weight of 1425.98 g/mol. Its IUPAC name is 3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 146238208
• Molecular Formula: C70H30F27N3
• Molecular Weight: 1425.98 g/mol
• Exact Mass: 1425.20
• IUPAC Name: 3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2c(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cc(C(F)(F)F)cc2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1
• InChI: InChI=1S/C70H30F27N3/c71-62(72,73)38-8-12-43(51(25-38)67(86,87)88)33-4-16-55-47(21-33)48-22-34(44-13-9-39(63(74,75)76)26-52(44)68(89,90)91)5-17-56(48)99(55)59-29-42(66(83,84)85)30-60(61(59)37-3-1-2-32(20-37)31-98)100-57-18-6-35(45-14-10-40(64(77,78)79)27-53(45)69(92,93)94)23-49(57)50-24-36(7-19-58(50)100)46-15-11-41(65(80,81)82)28-54(46)70(95,96)97/h1-30H
• InChIKey: NNWOQHZFVNVPFC-UHFFFAOYSA-N
• XLogP: 25.26
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1425.98
LogP ≤ 5	25.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 146238208) is 3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2c(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cc(C(F)(F)F)cc2-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)c1.

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

The InChIKey is NNWOQHZFVNVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H30F27N3/c71-62(72,73)38-8-12-43(51(25-38)67(86,87)88)33-4-16-55-47(21-33)48-22-34(44-13-9-39(63(74,75)76)26-52(44)68(89,90)91)5-17-56(48)99(55)59-29-42(66(83,84)85)30-60(61(59)37-3-1-2-32(20-37)31-98)100-57-18-6-35(45-14-10-40(64(77,78)79)27-53(45)69(92,93)94)23-49(57)50-24-36(7-19-58(50)100)46-15-11-41(65(80,81)82)28-54(46)70(95,96)97/h1-30H.

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

3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1425.98 g/mol, XLogP of 25.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 146238208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).