9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile

C42H18N8 — CID 155646678

IUPAC9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4cccc(C#N)c4)c(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)cc3C#N)c2c1
InChIInChI=1S/C42H18N8/c1-47-30-8-12-34-32-10-6-26(22-44)15-38(32)49(41(34)18-30)37-20-36(28-5-3-4-25(14-28)21-43)40(17-29(37)24-46)50-39-16-27(23-45)7-11-33(39)35-13-9-31(48-2)19-42(35)50/h3-20H
InChIKeyOGABUNZIWJFIPY-UHFFFAOYSA-N
MW634.66 g/mol
LogP10.14
Rot. Bonds3

About 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile

9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile (PubChem CID 155646678) has the molecular formula C42H18N8 and a molecular weight of 634.66 g/mol. Its IUPAC name is 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
PubChem CID155646678
Molecular FormulaC42H18N8
Molecular Weight634.66 g/mol
Exact Mass634.17
IUPAC Name9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4cccc(C#N)c4)c(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)cc3C#N)c2c1
InChIInChI=1S/C42H18N8/c1-47-30-8-12-34-32-10-6-26(22-44)15-38(32)49(41(34)18-30)37-20-36(28-5-3-4-25(14-28)21-43)40(17-29(37)24-46)50-39-16-27(23-45)7-11-33(39)35-13-9-31(48-2)19-42(35)50/h3-20H
InChIKeyOGABUNZIWJFIPY-UHFFFAOYSA-N
XLogP10.14
TPSA113.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727
4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 155646695
5-[4-cyano-2,5-bis(2-cyanocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139538845
9-[2-cyano-4-(2,7-dicyanocarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 142502036
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile;3-[2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]benzonitrile;4-(3-cyanophenyl)-2,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile;3-[4-isocyano-5-[3-(4-methylphenyl)carbazol-9-yl]-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 160953925
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 153423050
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846740
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302998
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826
9-[2-cyano-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 140871836

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The IUPAC name of 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile (CID 155646678) is 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile.
What is the SMILES notation for 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The canonical SMILES for 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile is [C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4cccc(C#N)c4)c(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)cc3C#N)c2c1.
What is the InChIKey of 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The InChIKey is OGABUNZIWJFIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N8/c1-47-30-8-12-34-32-10-6-26(22-44)15-38(32)49(41(34)18-30)37-20-36(28-5-3-4-25(14-28)21-43)40(17-29(37)24-46)50-39-16-27(23-45)7-11-33(39)35-13-9-31(48-2)19-42(35)50/h3-20H.
What are the key properties of 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile has a molecular weight of 634.66 g/mol, XLogP of 10.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile is sourced from PubChem (CID 155646678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).