3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile

C63H47N5 — CID 139552696

IUPAC3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2cccc(C#N)c2)c(C(C)(C)n2c3ccccc3c3ccccc32)c1-c1cccc(C#N)c1
InChIInChI=1S/C63H47N5/c1-38-21-25-52-48(29-38)49-30-39(2)22-26-53(49)66(52)58-35-59(67-54-27-23-40(3)31-50(54)51-32-41(4)24-28-55(51)67)61(45-16-12-14-43(34-45)37-65)62(60(58)44-15-11-13-42(33-44)36-64)63(5,6)68-56-19-9-7-17-46(56)47-18-8-10-20-57(47)68/h7-35H,1-6H3
InChIKeyVNVFOQGFXOTAPA-UHFFFAOYSA-N
MW874.10 g/mol
LogP16.08
Rot. Bonds6

About 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile

3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 139552696) has the molecular formula C63H47N5 and a molecular weight of 874.10 g/mol. Its IUPAC name is 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID139552696
Molecular FormulaC63H47N5
Molecular Weight874.10 g/mol
Exact Mass873.38
IUPAC Name3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2cccc(C#N)c2)c(C(C)(C)n2c3ccccc3c3ccccc32)c1-c1cccc(C#N)c1
InChIInChI=1S/C63H47N5/c1-38-21-25-52-48(29-38)49-30-39(2)22-26-53(49)66(52)58-35-59(67-54-27-23-40(3)31-50(54)51-32-41(4)24-28-55(51)67)61(45-16-12-14-43(34-45)37-65)62(60(58)44-15-11-13-42(33-44)36-64)63(5,6)68-56-19-9-7-17-46(56)47-18-8-10-20-57(47)68/h7-35H,1-6H3
InChIKeyVNVFOQGFXOTAPA-UHFFFAOYSA-N
XLogP16.08
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.10
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile
CID 139552689
3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 147400312
9-[3-(2-carbazol-9-ylpropan-2-yl)-5-(3,6-dimethylcarbazol-9-yl)-2,4-bis(2-fluorophenyl)phenyl]-3,6-dimethylcarbazole
CID 139552881
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
3-[2,5-bis(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 148741443
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
CID 139554104
3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238069
3-[4,5-bis(3,6-dimethylcarbazol-9-yl)-2-methylphenyl]benzonitrile
CID 158960856
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 140878302
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile (CID 139552696) is 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2cccc(C#N)c2)c(C(C)(C)n2c3ccccc3c3ccccc32)c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is VNVFOQGFXOTAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47N5/c1-38-21-25-52-48(29-38)49-30-39(2)22-26-53(49)66(52)58-35-59(67-54-27-23-40(3)31-50(54)51-32-41(4)24-28-55(51)67)61(45-16-12-14-43(34-45)37-65)62(60(58)44-15-11-13-42(33-44)36-64)63(5,6)68-56-19-9-7-17-46(56)47-18-8-10-20-57(47)68/h7-35H,1-6H3.
What are the key properties of 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile?
3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 874.10 g/mol, XLogP of 16.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 139552696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).