9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile

C42H18N8 — CID 155646994

IUPAC9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1C#N
InChIInChI=1S/C42H18N8/c1-47-30-8-12-39-34(19-30)35-20-31(48-2)9-13-40(35)50(39)42-18-29(28-5-3-4-25(14-28)21-43)17-41(36(42)24-46)49-37-10-6-26(22-44)15-32(37)33-16-27(23-45)7-11-38(33)49/h3-20H
InChIKeyVQKLKNKULKTOHR-UHFFFAOYSA-N
MW634.66 g/mol
LogP10.14
Rot. Bonds3

About 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile

9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 155646994) has the molecular formula C42H18N8 and a molecular weight of 634.66 g/mol. Its IUPAC name is 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
PubChem CID155646994
Molecular FormulaC42H18N8
Molecular Weight634.66 g/mol
Exact Mass634.17
IUPAC Name9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1C#N
InChIInChI=1S/C42H18N8/c1-47-30-8-12-39-34(19-30)35-20-31(48-2)9-13-40(35)50(39)42-18-29(28-5-3-4-25(14-28)21-43)17-41(36(42)24-46)49-37-10-6-26(22-44)15-32(37)33-16-27(23-45)7-11-38(33)49/h3-20H
InChIKeyVQKLKNKULKTOHR-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

2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155646809
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 140846709
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 162119976
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
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile (CID 155646994) is 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2cccc(C#N)c2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1C#N.
What is the InChIKey of 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is VQKLKNKULKTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N8/c1-47-30-8-12-39-34(19-30)35-20-31(48-2)9-13-40(35)50(39)42-18-29(28-5-3-4-25(14-28)21-43)17-41(36(42)24-46)49-37-10-6-26(22-44)15-32(37)33-16-27(23-45)7-11-38(33)49/h3-20H.
What are the key properties of 9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile?
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile 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-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 155646994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).