4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile

C57H36N4 — CID 162088321

IUPAC4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C57H36N4/c1-37-30-38(35-58)20-25-45(37)44-24-29-55(60-52-18-10-8-16-46(52)49-32-42(22-27-54(49)60)40-12-4-2-5-13-40)51(34-44)48-26-21-39(36-59)31-57(48)61-53-19-11-9-17-47(53)50-33-43(23-28-56(50)61)41-14-6-3-7-15-41/h2-34H,1H3
InChIKeyLXJLFRRDJGNXLQ-UHFFFAOYSA-N
MW776.94 g/mol
LogP14.60
Rot. Bonds6

About 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile

4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile (PubChem CID 162088321) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
PubChem CID162088321
Molecular FormulaC57H36N4
Molecular Weight776.94 g/mol
Exact Mass776.29
IUPAC Name4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C57H36N4/c1-37-30-38(35-58)20-25-45(37)44-24-29-55(60-52-18-10-8-16-46(52)49-32-42(22-27-54(49)60)40-12-4-2-5-13-40)51(34-44)48-26-21-39(36-59)31-57(48)61-53-19-11-9-17-47(53)50-33-43(23-28-56(50)61)41-14-6-3-7-15-41/h2-34H,1H3
InChIKeyLXJLFRRDJGNXLQ-UHFFFAOYSA-N
XLogP14.60
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 162088323
4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 154603174
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-[2-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035208
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 155003380
4-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 139496044
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834
3-[3-(2-cyanophenyl)carbazol-9-yl]-4-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003308
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
4-[2-[5-cyano-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 158689118
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)benzonitrile
CID 134476139
3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159717297

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile (CID 162088321) is 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
The InChIKey is LXJLFRRDJGNXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-37-30-38(35-58)20-25-45(37)44-24-29-55(60-52-18-10-8-16-46(52)49-32-42(22-27-54(49)60)40-12-4-2-5-13-40)51(34-44)48-26-21-39(36-59)31-57(48)61-53-19-11-9-17-47(53)50-33-43(23-28-56(50)61)41-14-6-3-7-15-41/h2-34H,1H3.
What are the key properties of 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile has a molecular weight of 776.94 g/mol, XLogP of 14.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 162088321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).