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

C59H37F6N3 — CID 138499994

IUPAC2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2c(-c3c(C(F)(F)F)cccc3C(F)(F)F)cccc2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1
InChIInChI=1S/C59H37F6N3/c1-35-12-7-14-37(30-35)39-26-28-51-45(32-39)42-17-3-5-22-49(42)67(51)53-24-9-16-41(34-66)55(53)57-44(56-47(58(60,61)62)20-11-21-48(56)59(63,64)65)19-10-25-54(57)68-50-23-6-4-18-43(50)46-33-40(27-29-52(46)68)38-15-8-13-36(2)31-38/h3-33H,1-2H3
InChIKeyLBOSPSATHJYYBX-UHFFFAOYSA-N
MW901.95 g/mol
LogP17.07
Rot. Bonds6

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

2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499994) has the molecular formula C59H37F6N3 and a molecular weight of 901.95 g/mol. Its IUPAC name is 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID138499994
Molecular FormulaC59H37F6N3
Molecular Weight901.95 g/mol
Exact Mass901.29
IUPAC Name2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2c(-c3c(C(F)(F)F)cccc3C(F)(F)F)cccc2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1
InChIInChI=1S/C59H37F6N3/c1-35-12-7-14-37(30-35)39-26-28-51-45(32-39)42-17-3-5-22-49(42)67(51)53-24-9-16-41(34-66)55(53)57-44(56-47(58(60,61)62)20-11-21-48(56)59(63,64)65)19-10-25-54(57)68-50-23-6-4-18-43(50)46-33-40(27-29-52(46)68)38-15-8-13-36(2)31-38/h3-33H,1-2H3
InChIKeyLBOSPSATHJYYBX-UHFFFAOYSA-N
XLogP17.07
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.95
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500036
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499837
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 138498990
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
2-[2-[3,5-bis(trifluoromethyl)phenyl]-6-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499635
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
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170665019
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525922
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
4-[2-cyano-6-(trifluoromethyl)phenyl]-3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 137382195

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 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) is 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2c(-c3c(C(F)(F)F)cccc3C(F)(F)F)cccc2-n2c3ccccc3c3cc(-c4cccc(C)c4)ccc32)c1.
What is the InChIKey of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is LBOSPSATHJYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37F6N3/c1-35-12-7-14-37(30-35)39-26-28-51-45(32-39)42-17-3-5-22-49(42)67(51)53-24-9-16-41(34-66)55(53)57-44(56-47(58(60,61)62)20-11-21-48(56)59(63,64)65)19-10-25-54(57)68-50-23-6-4-18-43(50)46-33-40(27-29-52(46)68)38-15-8-13-36(2)31-38/h3-33H,1-2H3.
What are the key properties of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 901.95 g/mol, XLogP of 17.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).