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

C59H37F6N3 — CID 138499448

IUPAC3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2)c1
InChIInChI=1S/C59H37F6N3/c1-35-10-7-12-38(28-35)40-21-26-54-48(31-40)43-14-3-5-18-52(43)67(54)42-23-24-45(57-50(58(60,61)62)16-9-17-51(57)59(63,64)65)46(33-42)47-30-37(34-66)20-25-55(47)68-53-19-6-4-15-44(53)49-32-41(22-27-56(49)68)39-13-8-11-36(2)29-39/h3-33H,1-2H3
InChIKeyCDSKTRBRHBKZMR-UHFFFAOYSA-N
MW901.95 g/mol
LogP17.07
Rot. Bonds6

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

3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499448) has the molecular formula C59H37F6N3 and a molecular weight of 901.95 g/mol. Its IUPAC name is 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
PubChem CID138499448
Molecular FormulaC59H37F6N3
Molecular Weight901.95 g/mol
Exact Mass901.29
IUPAC Name3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2)c1
InChIInChI=1S/C59H37F6N3/c1-35-10-7-12-38(28-35)40-21-26-54-48(31-40)43-14-3-5-18-52(43)67(54)42-23-24-45(57-50(58(60,61)62)16-9-17-51(57)59(63,64)65)46(33-42)47-30-37(34-66)20-25-55(47)68-53-19-6-4-15-44(53)49-32-41(22-27-56(49)68)39-13-8-11-36(2)29-39/h3-33H,1-2H3
InChIKeyCDSKTRBRHBKZMR-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

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-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500039
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499755
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
4-[9-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499639
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-[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-[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-[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-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159091556

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 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) is 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c(-c3cc(C#N)ccc3-n3c4ccccc4c4cc(-c5cccc(C)c5)ccc43)c2)c1.
What is the InChIKey of 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is CDSKTRBRHBKZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37F6N3/c1-35-10-7-12-38(28-35)40-21-26-54-48(31-40)43-14-3-5-18-52(43)67(54)42-23-24-45(57-50(58(60,61)62)16-9-17-51(57)59(63,64)65)46(33-42)47-30-37(34-66)20-25-55(47)68-53-19-6-4-15-44(53)49-32-41(22-27-56(49)68)39-13-8-11-36(2)29-39/h3-33H,1-2H3.
What are the key properties of 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile?
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[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 3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).