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

C40H26F3N3 — CID 139525951

IUPAC4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1c(-n2c3ccccc3c3cc(C)ccc32)cccc1C(F)(F)F
InChIInChI=1S/C40H26F3N3/c1-24-14-17-35-29(20-24)27-8-3-5-11-33(27)45(35)37-19-16-26(23-44)22-31(37)39-32(40(41,42)43)10-7-13-38(39)46-34-12-6-4-9-28(34)30-21-25(2)15-18-36(30)46/h3-22H,1-2H3
InChIKeyZKWYDWIXDGXTAN-UHFFFAOYSA-N
MW605.66 g/mol
LogP11.06
Rot. Bonds3

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

4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139525951) has the molecular formula C40H26F3N3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139525951
Molecular FormulaC40H26F3N3
Molecular Weight605.66 g/mol
Exact Mass605.21
IUPAC Name4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1c(-n2c3ccccc3c3cc(C)ccc32)cccc1C(F)(F)F
InChIInChI=1S/C40H26F3N3/c1-24-14-17-35-29(20-24)27-8-3-5-11-33(27)45(35)37-19-16-26(23-44)22-31(37)39-32(40(41,42)43)10-7-13-38(39)46-34-12-6-4-9-28(34)30-21-25(2)15-18-36(30)46/h3-22H,1-2H3
InChIKeyZKWYDWIXDGXTAN-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

4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 139525952
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526356
4-[9-[4-cyano-2-[2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 139526285
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498988
4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159565903
9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 147568777
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161215511
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499425
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498857

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile (CID 139525951) is 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1c(-n2c3ccccc3c3cc(C)ccc32)cccc1C(F)(F)F.
What is the InChIKey of 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ZKWYDWIXDGXTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F3N3/c1-24-14-17-35-29(20-24)27-8-3-5-11-33(27)45(35)37-19-16-26(23-44)22-31(37)39-32(40(41,42)43)10-7-13-38(39)46-34-12-6-4-9-28(34)30-21-25(2)15-18-36(30)46/h3-22H,1-2H3.
What are the key properties of 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(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 4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139525951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).