4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile

C62H36F3N5 — CID 139526165

IUPAC4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cccc2C(F)(F)F)c1
InChIInChI=1S/C62H36F3N5/c63-62(64,65)50-20-13-27-60(70-56-26-12-6-19-46(56)48-36-40(30-33-58(48)70)68-53-23-9-3-16-43(53)44-17-4-10-24-54(44)68)61(50)49-34-38(37-66)28-31-59(49)69-55-25-11-5-18-45(55)47-35-39(29-32-57(47)69)67-51-21-7-1-14-41(51)42-15-2-8-22-52(42)67/h1-36H
InChIKeyTZFVRNSEOHQCBY-UHFFFAOYSA-N
MW908.00 g/mol
LogP16.63
Rot. Bonds5

About 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile

4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139526165) has the molecular formula C62H36F3N5 and a molecular weight of 908.00 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139526165
Molecular FormulaC62H36F3N5
Molecular Weight908.00 g/mol
Exact Mass907.29
IUPAC Name4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cccc2C(F)(F)F)c1
InChIInChI=1S/C62H36F3N5/c63-62(64,65)50-20-13-27-60(70-56-26-12-6-19-46(56)48-36-40(30-33-58(48)70)68-53-23-9-3-16-43(53)44-17-4-10-24-54(44)68)61(50)49-34-38(37-66)28-31-59(49)69-55-25-11-5-18-45(55)47-35-39(29-32-57(47)69)67-51-21-7-1-14-41(51)42-15-2-8-22-52(42)67/h1-36H
InChIKeyTZFVRNSEOHQCBY-UHFFFAOYSA-N
XLogP16.63
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.00
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139525951
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
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499420
2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 149011330
4-[9-[4-cyano-2-[2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 139526285
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-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
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-[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-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
9-[2-[2-(3-cyanocarbazol-9-yl)-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 147568777

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile (CID 139526165) is 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cccc2C(F)(F)F)c1.
What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is TZFVRNSEOHQCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36F3N5/c63-62(64,65)50-20-13-27-60(70-56-26-12-6-19-46(56)48-36-40(30-33-58(48)70)68-53-23-9-3-16-43(53)44-17-4-10-24-54(44)68)61(50)49-34-38(37-66)28-31-59(49)69-55-25-11-5-18-45(55)47-35-39(29-32-57(47)69)67-51-21-7-1-14-41(51)42-15-2-8-22-52(42)67/h1-36H.
What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile?
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 908.00 g/mol, XLogP of 16.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139526165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).