2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile

C46H24N6 — CID 140822606

IUPAC2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2ccccc2)c(C#N)c(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C46H24N6/c1-49-32-16-18-45-40(23-32)41-24-33(50-2)17-19-46(41)52(45)35-25-38(30-10-4-3-5-11-30)42(28-48)39(26-35)31-20-29(27-47)21-34(22-31)51-43-14-8-6-12-36(43)37-13-7-9-15-44(37)51/h3-26H
InChIKeyMOXUFIURAOOJMG-UHFFFAOYSA-N
MW660.74 g/mol
LogP12.06
Rot. Bonds4

About 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile

2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile (PubChem CID 140822606) has the molecular formula C46H24N6 and a molecular weight of 660.74 g/mol. Its IUPAC name is 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile
PubChem CID140822606
Molecular FormulaC46H24N6
Molecular Weight660.74 g/mol
Exact Mass660.21
IUPAC Name2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2ccccc2)c(C#N)c(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1
InChIInChI=1S/C46H24N6/c1-49-32-16-18-45-40(23-32)41-24-33(50-2)17-19-46(41)52(45)35-25-38(30-10-4-3-5-11-30)42(28-48)39(26-35)31-20-29(27-47)21-34(22-31)51-43-14-8-6-12-36(43)37-13-7-9-15-44(37)51/h3-26H
InChIKeyMOXUFIURAOOJMG-UHFFFAOYSA-N
XLogP12.06
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile
CID 140822491
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile
CID 140822589
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
9-[3-cyano-5-(2-cyano-3-phenylphenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 126761643
3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155604698
2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)-4-phenylbenzonitrile;3-carbazol-9-yl-5-(3-carbazol-9-yl-5-phenylphenyl)benzonitrile;4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-6-phenylbenzonitrile;9-[3-(5-carbazol-9-yl-2-isocyanophenyl)-5-phenylphenyl]carbazole
CID 158343073
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[3-[2-cyano-3-(3-phenylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile;9-[3-[3-(2-cyano-3-phenylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile;9-[3-[3-cyano-5-(3-phenylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile;9-(3-dibenzothiophen-4-yl-5-isocyanophenyl)carbazole;6-isocyano-9-[3-isocyano-5-[3-(3-phenylphenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 161070419
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile?
The IUPAC name of 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile (CID 140822606) is 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile.
What is the SMILES notation for 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile?
The canonical SMILES for 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2ccccc2)c(C#N)c(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1.
What is the InChIKey of 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile?
The InChIKey is MOXUFIURAOOJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N6/c1-49-32-16-18-45-40(23-32)41-24-33(50-2)17-19-46(41)52(45)35-25-38(30-10-4-3-5-11-30)42(28-48)39(26-35)31-20-29(27-47)21-34(22-31)51-43-14-8-6-12-36(43)37-13-7-9-15-44(37)51/h3-26H.
What are the key properties of 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile?
2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile has a molecular weight of 660.74 g/mol, XLogP of 12.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile is sourced from PubChem (CID 140822606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).