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

C67H45F3N4 — CID 153303084

IUPAC3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7ccc(C)cc7)ccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4ccc(C(F)(F)F)cc4C#N)c3c2)cc1
InChIInChI=1S/C67H45F3N4/c1-40-5-13-45(14-6-40)49-21-26-56-57-27-22-50(46-15-7-41(2)8-16-46)35-61(57)73(60(56)34-49)64-31-44(38-71)32-65(66(64)55-30-25-54(67(68,69)70)33-53(55)39-72)74-62-36-51(47-17-9-42(3)10-18-47)23-28-58(62)59-29-24-52(37-63(59)74)48-19-11-43(4)12-20-48/h5-37H,1-4H3
InChIKeyGZPOJYPMAWXVET-UHFFFAOYSA-N
MW963.12 g/mol
LogP18.21
Rot. Bonds7

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

3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153303084) has the molecular formula C67H45F3N4 and a molecular weight of 963.12 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153303084
Molecular FormulaC67H45F3N4
Molecular Weight963.12 g/mol
Exact Mass962.36
IUPAC Name3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7ccc(C)cc7)ccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4ccc(C(F)(F)F)cc4C#N)c3c2)cc1
InChIInChI=1S/C67H45F3N4/c1-40-5-13-45(14-6-40)49-21-26-56-57-27-22-50(46-15-7-41(2)8-16-46)35-61(57)73(60(56)34-49)64-31-44(38-71)32-65(66(64)55-30-25-54(67(68,69)70)33-53(55)39-72)74-62-36-51(47-17-9-42(3)10-18-47)23-28-58(62)59-29-24-52(37-63(59)74)48-19-11-43(4)12-20-48/h5-37H,1-4H3
InChIKeyGZPOJYPMAWXVET-UHFFFAOYSA-N
XLogP18.21
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.12
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392783
3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile
CID 161387011
3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386429
3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302792
3,5-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 142414331
3-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
2-[2-isocyano-4,5-bis[2-(4-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile
CID 153302736
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile (CID 153303084) is 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)cc(-n5c6cc(-c7ccc(C)cc7)ccc6c6ccc(-c7ccc(C)cc7)cc65)c4-c4ccc(C(F)(F)F)cc4C#N)c3c2)cc1.
What is the InChIKey of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GZPOJYPMAWXVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F3N4/c1-40-5-13-45(14-6-40)49-21-26-56-57-27-22-50(46-15-7-41(2)8-16-46)35-61(57)73(60(56)34-49)64-31-44(38-71)32-65(66(64)55-30-25-54(67(68,69)70)33-53(55)39-72)74-62-36-51(47-17-9-42(3)10-18-47)23-28-58(62)59-29-24-52(37-63(59)74)48-19-11-43(4)12-20-48/h5-37H,1-4H3.
What are the key properties of 3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 963.12 g/mol, XLogP of 18.21, 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(4-methylphenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153303084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).