9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile

C40H18N8 — CID 153486406

IUPAC9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cncc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1-c1ccc(C#N)cc1
InChIInChI=1S/C40H18N8/c1-44-28-9-13-36-32(17-28)33-18-29(45-2)10-14-37(33)48(36)39-23-46-22-38(40(39)27-7-3-24(19-41)4-8-27)47-34-11-5-25(20-42)15-30(34)31-16-26(21-43)6-12-35(31)47/h3-18,22-23H
InChIKeyOADFTUYFKRTWEH-UHFFFAOYSA-N
MW610.64 g/mol
LogP9.66
Rot. Bonds3

About 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile

9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile (PubChem CID 153486406) has the molecular formula C40H18N8 and a molecular weight of 610.64 g/mol. Its IUPAC name is 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile
PubChem CID153486406
Molecular FormulaC40H18N8
Molecular Weight610.64 g/mol
Exact Mass610.17
IUPAC Name9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cncc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1-c1ccc(C#N)cc1
InChIInChI=1S/C40H18N8/c1-44-28-9-13-36-32(17-28)33-18-29(45-2)10-14-37(33)48(36)39-23-46-22-38(40(39)27-7-3-24(19-41)4-8-27)47-34-11-5-25(20-42)15-30(34)31-16-26(21-43)6-12-35(31)47/h3-18,22-23H
InChIKeyOADFTUYFKRTWEH-UHFFFAOYSA-N
XLogP9.66
TPSA102.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 59.66
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

3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153486386
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546484
4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153486616
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
4-[3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544365
9-[4-[2-(3-cyano-6-isocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-cyanophenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 162472052
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155646994
9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile
CID 153486506
4-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544354
9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis[4-(4-fluorophenyl)phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-10-[4-(4-cyanophenyl)phenyl]-9-[4-(4-isocyanophenyl)phenyl]anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 159382182
9-[4-(4-cyanophenyl)-2-[3-(3,6-diisocyanocarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 153432138

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile (CID 153486406) is 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cncc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1-c1ccc(C#N)cc1.
What is the InChIKey of 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile?
The InChIKey is OADFTUYFKRTWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18N8/c1-44-28-9-13-36-32(17-28)33-18-29(45-2)10-14-37(33)48(36)39-23-46-22-38(40(39)27-7-3-24(19-41)4-8-27)47-34-11-5-25(20-42)15-30(34)31-16-26(21-43)6-12-35(31)47/h3-18,22-23H.
What are the key properties of 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile?
9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile has a molecular weight of 610.64 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 153486406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).