4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile

C69H42N6 — CID 162088323

IUPAC4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C69H42N6/c1-43-36-44(41-70)26-31-49(43)46-28-33-66(74-64-24-12-6-18-54(64)58-39-47(29-34-67(58)74)72-60-20-8-2-14-50(60)51-15-3-9-21-61(51)72)57(38-46)56-32-27-45(42-71)37-69(56)75-65-25-13-7-19-55(65)59-40-48(30-35-68(59)75)73-62-22-10-4-16-52(62)53-17-5-11-23-63(53)73/h2-40H,1H3
InChIKeyPJBLEVHSNHSWIW-UHFFFAOYSA-N
MW955.14 g/mol
LogP17.46
Rot. Bonds6

About 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile

4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile (PubChem CID 162088323) has the molecular formula C69H42N6 and a molecular weight of 955.14 g/mol. Its IUPAC name is 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
PubChem CID162088323
Molecular FormulaC69H42N6
Molecular Weight955.14 g/mol
Exact Mass954.35
IUPAC Name4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C69H42N6/c1-43-36-44(41-70)26-31-49(43)46-28-33-66(74-64-24-12-6-18-54(64)58-39-47(29-34-67(58)74)72-60-20-8-2-14-50(60)51-15-3-9-21-61(51)72)57(38-46)56-32-27-45(42-71)37-69(56)75-65-25-13-7-19-55(65)59-40-48(30-35-68(59)75)73-62-22-10-4-16-52(62)53-17-5-11-23-63(53)73/h2-40H,1H3
InChIKeyPJBLEVHSNHSWIW-UHFFFAOYSA-N
XLogP17.46
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.14
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
4-[3-[4-cyano-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 162088321
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-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142414150
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
4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 161094187
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile
CID 157073153
6-carbazol-9-yl-9-[2-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 154958315
6-carbazol-9-yl-9-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958499
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 142533865

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile (CID 162088323) is 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.
What is the InChIKey of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile?
The InChIKey is PJBLEVHSNHSWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42N6/c1-43-36-44(41-70)26-31-49(43)46-28-33-66(74-64-24-12-6-18-54(64)58-39-47(29-34-67(58)74)72-60-20-8-2-14-50(60)51-15-3-9-21-61(51)72)57(38-46)56-32-27-45(42-71)37-69(56)75-65-25-13-7-19-55(65)59-40-48(30-35-68(59)75)73-62-22-10-4-16-52(62)53-17-5-11-23-63(53)73/h2-40H,1H3.
What are the key properties of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile?
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile has a molecular weight of 955.14 g/mol, XLogP of 17.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 162088323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).