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

C61H44F3N3 — CID 159565903

IUPAC4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3c(C)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C61H44F3N3/c1-36-25-37(2)28-45(27-36)42-18-22-57-50(32-42)47-12-6-8-15-54(47)66(57)56-21-17-41(35-65)31-49(56)52-34-44(60-40(5)11-10-14-53(60)61(62,63)64)20-24-59(52)67-55-16-9-7-13-48(55)51-33-43(19-23-58(51)67)46-29-38(3)26-39(4)30-46/h6-34H,1-5H3
InChIKeyKZEFZELHXQTLBC-UHFFFAOYSA-N
MW876.04 g/mol
LogP16.98
Rot. Bonds6

About 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

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 (PubChem CID 159565903) has the molecular formula C61H44F3N3 and a molecular weight of 876.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID159565903
Molecular FormulaC61H44F3N3
Molecular Weight876.04 g/mol
Exact Mass875.35
IUPAC Name4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3c(C)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C61H44F3N3/c1-36-25-37(2)28-45(27-36)42-18-22-57-50(32-42)47-12-6-8-15-54(47)66(57)56-21-17-41(35-65)31-49(56)52-34-44(60-40(5)11-10-14-53(60)61(62,63)64)20-24-59(52)67-55-16-9-7-13-48(55)51-33-43(19-23-58(51)67)46-29-38(3)26-39(4)30-46/h6-34H,1-5H3
InChIKeyKZEFZELHXQTLBC-UHFFFAOYSA-N
XLogP16.98
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.04
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
3-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159305771
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
3-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-[3-(3-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437885
3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 159108679
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
3-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437884
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 158282073
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 138499454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3c(C)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.
What is the InChIKey of 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?
The InChIKey is KZEFZELHXQTLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44F3N3/c1-36-25-37(2)28-45(27-36)42-18-22-57-50(32-42)47-12-6-8-15-54(47)66(57)56-21-17-41(35-65)31-49(56)52-34-44(60-40(5)11-10-14-53(60)61(62,63)64)20-24-59(52)67-55-16-9-7-13-48(55)51-33-43(19-23-58(51)67)46-29-38(3)26-39(4)30-46/h6-34H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 876.04 g/mol, XLogP of 16.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159565903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).