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

C47H29F6N3 — CID 138499437

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)c(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/C47H29F6N3/c1-27-11-16-43-38(19-27)35-7-3-5-9-41(35)55(43)34-15-13-30(26-54)37(25-34)40-23-29(31-21-32(46(48,49)50)24-33(22-31)47(51,52)53)14-18-45(40)56-42-10-6-4-8-36(42)39-20-28(2)12-17-44(39)56/h3-25H,1-2H3
InChIKeyLUEARLSQQKLZIM-UHFFFAOYSA-N
MW749.76 g/mol
LogP13.74
Rot. Bonds4

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

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile (PubChem CID 138499437) has the molecular formula C47H29F6N3 and a molecular weight of 749.76 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
PubChem CID138499437
Molecular FormulaC47H29F6N3
Molecular Weight749.76 g/mol
Exact Mass749.23
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)c(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/C47H29F6N3/c1-27-11-16-43-38(19-27)35-7-3-5-9-41(35)55(43)34-15-13-30(26-54)37(25-34)40-23-29(31-21-32(46(48,49)50)24-33(22-31)47(51,52)53)14-18-45(40)56-42-10-6-4-8-36(42)39-20-28(2)12-17-44(39)56/h3-25H,1-2H3
InChIKeyLUEARLSQQKLZIM-UHFFFAOYSA-N
XLogP13.74
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.76
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499069
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138498977
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498978
4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498984
2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
CID 138736607
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138500010
4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 138499563
4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-2-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498871
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
CID 145427145
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499213
9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499801
4-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035242

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile (CID 138499437) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)c(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3cc(C)ccc32)c1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?
The InChIKey is LUEARLSQQKLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29F6N3/c1-27-11-16-43-38(19-27)35-7-3-5-9-41(35)55(43)34-15-13-30(26-54)37(25-34)40-23-29(31-21-32(46(48,49)50)24-33(22-31)47(51,52)53)14-18-45(40)56-42-10-6-4-8-36(42)39-20-28(2)12-17-44(39)56/h3-25H,1-2H3.
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile?
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile has a molecular weight of 749.76 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138499437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).