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

C59H31F6N5 — CID 138499490

IUPAC3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)44-26-43(27-45(31-44)59(63,64)65)42-18-22-57(70-53-14-4-2-12-47(53)50-29-41(17-21-56(50)70)39-10-6-8-36(24-39)33-67)51(30-42)48-25-37(34-68)15-19-54(48)69-52-13-3-1-11-46(52)49-28-40(16-20-55(49)69)38-9-5-7-35(23-38)32-66/h1-31H
InChIKeyJOFOUPYYMMFNQY-UHFFFAOYSA-N
MW923.92 g/mol
LogP16.20
Rot. Bonds6

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

3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 138499490) has the molecular formula C59H31F6N5 and a molecular weight of 923.92 g/mol. Its IUPAC name is 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
PubChem CID138499490
Molecular FormulaC59H31F6N5
Molecular Weight923.92 g/mol
Exact Mass923.25
IUPAC Name3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1
InChIInChI=1S/C59H31F6N5/c60-58(61,62)44-26-43(27-45(31-44)59(63,64)65)42-18-22-57(70-53-14-4-2-12-47(53)50-29-41(17-21-56(50)70)39-10-6-8-36(24-39)33-67)51(30-42)48-25-37(34-68)15-19-54(48)69-52-13-3-1-11-46(52)49-28-40(16-20-55(49)69)38-9-5-7-35(23-38)32-66/h1-31H
InChIKeyJOFOUPYYMMFNQY-UHFFFAOYSA-N
XLogP16.20
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.92
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499701
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
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
5-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164744006
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146409764
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138498906
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
4-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
CID 164744011
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159152153
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile (CID 138499490) is 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.
What is the InChIKey of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
The InChIKey is JOFOUPYYMMFNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F6N5/c60-58(61,62)44-26-43(27-45(31-44)59(63,64)65)42-18-22-57(70-53-14-4-2-12-47(53)50-29-41(17-21-56(50)70)39-10-6-8-36(24-39)33-67)51(30-42)48-25-37(34-68)15-19-54(48)69-52-13-3-1-11-46(52)49-28-40(16-20-55(49)69)38-9-5-7-35(23-38)32-66/h1-31H.
What are the key properties of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile?
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 923.92 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).