5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile

C62H36N6 — CID 138735931

IUPAC5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1C#N
InChIInChI=1S/C62H36N6/c63-37-39-33-41(65-59-23-11-5-17-51(59)53-35-43(27-31-61(53)65)67-55-19-7-1-13-47(55)48-14-2-8-20-56(48)67)25-29-45(39)46-30-26-42(34-40(46)38-64)66-60-24-12-6-18-52(60)54-36-44(28-32-62(54)66)68-57-21-9-3-15-49(57)50-16-4-10-22-58(50)68/h1-36H
InChIKeyKPKASSBQMYWNHK-UHFFFAOYSA-N
MW865.01 g/mol
LogP15.49
Rot. Bonds5

About 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile

5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile (PubChem CID 138735931) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile.

Molecular Properties

Compound Name5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
PubChem CID138735931
Molecular FormulaC62H36N6
Molecular Weight865.01 g/mol
Exact Mass864.30
IUPAC Name5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1C#N
InChIInChI=1S/C62H36N6/c63-37-39-33-41(65-59-23-11-5-17-51(59)53-35-43(27-31-61(53)65)67-55-19-7-1-13-47(55)48-14-2-8-20-56(48)67)25-29-45(39)46-30-26-42(34-40(46)38-64)66-60-24-12-6-18-52(60)54-36-44(28-32-62(54)66)68-57-21-9-3-15-49(57)50-16-4-10-22-58(50)68/h1-36H
InChIKeyKPKASSBQMYWNHK-UHFFFAOYSA-N
XLogP15.49
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-cyano-4-(3-methoxycarbazol-9-yl)phenyl]-5-(3-methoxycarbazol-9-yl)benzonitrile
CID 138735973
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292
9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958191
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730512
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617
9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080021
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 153027335
9-[4-[2-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958735
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734753

Frequently Asked Questions

What is the IUPAC name of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile?
The IUPAC name of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile (CID 138735931) is 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile.
What is the SMILES notation for 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile?
The canonical SMILES for 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1C#N.
What is the InChIKey of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile?
The InChIKey is KPKASSBQMYWNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6/c63-37-39-33-41(65-59-23-11-5-17-51(59)53-35-43(27-31-61(53)65)67-55-19-7-1-13-47(55)48-14-2-8-20-56(48)67)25-29-45(39)46-30-26-42(34-40(46)38-64)66-60-24-12-6-18-52(60)54-36-44(28-32-62(54)66)68-57-21-9-3-15-49(57)50-16-4-10-22-58(50)68/h1-36H.
What are the key properties of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile?
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile has a molecular weight of 865.01 g/mol, XLogP of 15.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile is sourced from PubChem (CID 138735931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).