4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C40H23F3N4 — CID 162180279

IUPAC4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1C#N
InChIInChI=1S/C40H23F3N4/c1-24-13-15-36-31(17-24)29-9-2-4-11-34(29)46(36)38-19-27(26-8-6-7-25(18-26)22-44)20-39(33(38)23-45)47-35-12-5-3-10-30(35)32-21-28(40(41,42)43)14-16-37(32)47/h2-21H,1H3
InChIKeyDDBXKCDFPROLTL-UHFFFAOYSA-N
MW616.65 g/mol
LogP10.62
Rot. Bonds3

About 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 162180279) has the molecular formula C40H23F3N4 and a molecular weight of 616.65 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID162180279
Molecular FormulaC40H23F3N4
Molecular Weight616.65 g/mol
Exact Mass616.19
IUPAC Name4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1C#N
InChIInChI=1S/C40H23F3N4/c1-24-13-15-36-31(17-24)29-9-2-4-11-34(29)46(36)38-19-27(26-8-6-7-25(18-26)22-44)20-39(33(38)23-45)47-35-12-5-3-10-30(35)32-21-28(40(41,42)43)14-16-37(32)47/h2-21H,1H3
InChIKeyDDBXKCDFPROLTL-UHFFFAOYSA-N
XLogP10.62
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237861
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142466030
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488
4-[4-cyano-2-(trifluoromethyl)phenyl]-2-(2-methylcarbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158810448
4-(6-phenyl-2-pyridinyl)-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155216444
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 162180279) is 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1C#N.
What is the InChIKey of 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is DDBXKCDFPROLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23F3N4/c1-24-13-15-36-31(17-24)29-9-2-4-11-34(29)46(36)38-19-27(26-8-6-7-25(18-26)22-44)20-39(33(38)23-45)47-35-12-5-3-10-30(35)32-21-28(40(41,42)43)14-16-37(32)47/h2-21H,1H3.
What are the key properties of 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 616.65 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162180279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).