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

C53H30F3N5 — CID 139562714

IUPAC4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)c(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C53H30F3N5/c1-32-20-39(24-41(21-32)53(54,55)56)44-28-52(61-48-15-5-3-13-43(48)46-26-38(17-19-50(46)61)36-11-7-9-34(23-36)30-58)51(27-40(44)31-59)60-47-14-4-2-12-42(47)45-25-37(16-18-49(45)60)35-10-6-8-33(22-35)29-57/h2-28H,1H3
InChIKeyMGIUENDKWHAPNI-UHFFFAOYSA-N
MW793.85 g/mol
LogP13.82
Rot. Bonds5

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

4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139562714) has the molecular formula C53H30F3N5 and a molecular weight of 793.85 g/mol. Its IUPAC name is 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139562714
Molecular FormulaC53H30F3N5
Molecular Weight793.85 g/mol
Exact Mass793.25
IUPAC Name4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)c(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C53H30F3N5/c1-32-20-39(24-41(21-32)53(54,55)56)44-28-52(61-48-15-5-3-13-43(48)46-26-38(17-19-50(46)61)36-11-7-9-34(23-36)30-58)51(27-40(44)31-59)60-47-14-4-2-12-42(47)45-25-37(16-18-49(45)60)35-10-6-8-33(22-35)29-57/h2-28H,1H3
InChIKeyMGIUENDKWHAPNI-UHFFFAOYSA-N
XLogP13.82
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.85
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 134287516
2-(3-cyanophenyl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155377559
5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 161042465
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
4-(3-cyanophenyl)-2,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 155377735
3-[4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[4,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[5-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile;3-[4-[2-(3,5-dimethylphenyl)carbazol-9-yl]-2-methyl-5-[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 159918160
4,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134302142
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 139562714) is 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)c(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is MGIUENDKWHAPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F3N5/c1-32-20-39(24-41(21-32)53(54,55)56)44-28-52(61-48-15-5-3-13-43(48)46-26-38(17-19-50(46)61)36-11-7-9-34(23-36)30-58)51(27-40(44)31-59)60-47-14-4-2-12-42(47)45-25-37(16-18-49(45)60)35-10-6-8-33(22-35)29-57/h2-28H,1H3.
What are the key properties of 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 793.85 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139562714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).