4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile

C52H31F6N3 — CID 146519822

IUPAC4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2C#N)cc1
InChIInChI=1S/C52H31F6N3/c1-31-18-20-33(21-19-31)35-23-24-46-39(27-35)37-12-5-7-16-44(37)60(46)48-29-41(50-42(51(53,54)55)14-9-15-43(50)52(56,57)58)49(28-36(48)30-59)61-45-17-8-6-13-38(45)40-26-34(22-25-47(40)61)32-10-3-2-4-11-32/h2-29H,1H3
InChIKeyPOXMGDAPOBDPAL-UHFFFAOYSA-N
MW811.83 g/mol
LogP15.10
Rot. Bonds5

About 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile

4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile (PubChem CID 146519822) has the molecular formula C52H31F6N3 and a molecular weight of 811.83 g/mol. Its IUPAC name is 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
PubChem CID146519822
Molecular FormulaC52H31F6N3
Molecular Weight811.83 g/mol
Exact Mass811.24
IUPAC Name4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2C#N)cc1
InChIInChI=1S/C52H31F6N3/c1-31-18-20-33(21-19-31)35-23-24-46-39(27-35)37-12-5-7-16-44(37)60(46)48-29-41(50-42(51(53,54)55)14-9-15-43(50)52(56,57)58)49(28-36(48)30-59)61-45-17-8-6-13-38(45)40-26-34(22-25-47(40)61)32-10-3-2-4-11-32/h2-29H,1H3
InChIKeyPOXMGDAPOBDPAL-UHFFFAOYSA-N
XLogP15.10
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.83
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430
2-(2,6-diphenylcarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386339
2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381406
2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382087
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499994
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157403628
4-[2,6-bis(trifluoromethyl)phenyl]-2,5-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 137392575
2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
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
2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 158815524
2-[3-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 157125890

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile (CID 146519822) is 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc2C#N)cc1.
What is the InChIKey of 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile?
The InChIKey is POXMGDAPOBDPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F6N3/c1-31-18-20-33(21-19-31)35-23-24-46-39(27-35)37-12-5-7-16-44(37)60(46)48-29-41(50-42(51(53,54)55)14-9-15-43(50)52(56,57)58)49(28-36(48)30-59)61-45-17-8-6-13-38(45)40-26-34(22-25-47(40)61)32-10-3-2-4-11-32/h2-29H,1H3.
What are the key properties of 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile?
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 811.83 g/mol, XLogP of 15.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 146519822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).