3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile

C40H26F3N3 — CID 159791827

IUPAC3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc2c3ccccc3n(-c3cc(C(F)(F)F)c(-n4c5ccccc5c5cccc(C)c54)cc3-c3cccc(C#N)c3)c12
InChIInChI=1S/C40H26F3N3/c1-24-10-7-16-30-28-14-3-5-18-34(28)45(38(24)30)36-22-33(40(41,42)43)37(21-32(36)27-13-9-12-26(20-27)23-44)46-35-19-6-4-15-29(35)31-17-8-11-25(2)39(31)46/h3-22H,1-2H3
InChIKeyNBZAHENEGSGSJY-UHFFFAOYSA-N
MW605.66 g/mol
LogP11.06
Rot. Bonds3

About 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile

3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 159791827) has the molecular formula C40H26F3N3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID159791827
Molecular FormulaC40H26F3N3
Molecular Weight605.66 g/mol
Exact Mass605.21
IUPAC Name3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc2c3ccccc3n(-c3cc(C(F)(F)F)c(-n4c5ccccc5c5cccc(C)c54)cc3-c3cccc(C#N)c3)c12
InChIInChI=1S/C40H26F3N3/c1-24-10-7-16-30-28-14-3-5-18-34(28)45(38(24)30)36-22-33(40(41,42)43)37(21-32(36)27-13-9-12-26(20-27)23-44)46-35-19-6-4-15-29(35)31-17-8-11-25(2)39(31)46/h3-22H,1-2H3
InChIKeyNBZAHENEGSGSJY-UHFFFAOYSA-N
XLogP11.06
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796
3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 142465777
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377959
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377828
3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 160844711
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
2,5-bis(1,8-dimethylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;9-[4-(1,8-dimethylcarbazol-9-yl)-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-1,8-dimethylcarbazole
CID 159209598
1-methyl-9-[2-(1-methylcarbazol-9-yl)-4-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 158794342
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826
4-[9-[4-[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)-5-(trifluoromethyl)phenyl]-7-(2,4-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 142465942

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (CID 159791827) is 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is Cc1cccc2c3ccccc3n(-c3cc(C(F)(F)F)c(-n4c5ccccc5c5cccc(C)c54)cc3-c3cccc(C#N)c3)c12.
What is the InChIKey of 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is NBZAHENEGSGSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F3N3/c1-24-10-7-16-30-28-14-3-5-18-34(28)45(38(24)30)36-22-33(40(41,42)43)37(21-32(36)27-13-9-12-26(20-27)23-44)46-35-19-6-4-15-29(35)31-17-8-11-25(2)39(31)46/h3-22H,1-2H3.
What are the key properties of 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 605.66 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 159791827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).