3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile

C46H30N4 — CID 139554104

IUPAC3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2)c(C)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H30N4/c1-29-43(33-15-11-13-31(25-33)27-47)46(50-41-23-9-5-19-37(41)38-20-6-10-24-42(38)50)44(34-16-12-14-32(26-34)28-48)30(2)45(29)49-39-21-7-3-17-35(39)36-18-4-8-22-40(36)49/h3-26H,1-2H3
InChIKeyXNONEUXVGRUGPH-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds4

About 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile

3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile (PubChem CID 139554104) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
PubChem CID139554104
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2)c(C)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C46H30N4/c1-29-43(33-15-11-13-31(25-33)27-47)46(50-41-23-9-5-19-37(41)38-20-6-10-24-42(38)50)44(34-16-12-14-32(26-34)28-48)30(2)45(29)49-39-21-7-3-17-35(39)36-18-4-8-22-40(36)49/h3-26H,1-2H3
InChIKeyXNONEUXVGRUGPH-UHFFFAOYSA-N
XLogP11.57
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
3-[2,3-di(carbazol-9-yl)-4-(3-cyanophenyl)phenyl]benzonitrile
CID 135136163
3-[2,3,4-tri(carbazol-9-yl)-5-(3-cyanophenyl)phenyl]benzonitrile
CID 135130926
3-[2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-3-methylphenyl]benzonitrile
CID 157387671
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988
3-[2,4,6-tri(carbazol-9-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 140878302
3-(3-cyanophenyl)-2,6-bis(3-methylcarbazol-9-yl)benzonitrile
CID 142465962
3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 167107914
3-[2,3,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)-4-pyridinyl]benzonitrile
CID 170438068
9-[6-carbazol-9-yl-4-[3-(3-cyanophenyl)phenyl]-2-pyridinyl]carbazole-3,6-dicarbonitrile
CID 121312485
4-(3-cyanophenyl)-3,5-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 142465728
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile?
The IUPAC name of 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile (CID 139554104) is 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile?
The canonical SMILES for 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile is Cc1c(-c2cccc(C#N)c2)c(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2)c(C)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile?
The InChIKey is XNONEUXVGRUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-29-43(33-15-11-13-31(25-33)27-47)46(50-41-23-9-5-19-37(41)38-20-6-10-24-42(38)50)44(34-16-12-14-32(26-34)28-48)30(2)45(29)49-39-21-7-3-17-35(39)36-18-4-8-22-40(36)49/h3-26H,1-2H3.
What are the key properties of 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile?
3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile has a molecular weight of 638.77 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-di(carbazol-9-yl)-3-(3-cyanophenyl)-4,6-dimethylphenyl]benzonitrile is sourced from PubChem (CID 139554104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).