4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile

C36H21N3 — CID 164784541

IUPAC4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cccc5ccccc45)c3c2)cc1
InChIInChI=1S/C36H21N3/c1-38-30-17-13-26(14-18-30)29-16-20-33-32-19-15-28(25-11-9-24(23-37)10-12-25)21-35(32)39(36(33)22-29)34-8-4-6-27-5-2-3-7-31(27)34/h2-22H
InChIKeyWINPWJUHMWQWPL-UHFFFAOYSA-N
MW495.59 g/mol
LogP9.69
Rot. Bonds3

About 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile

4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile (PubChem CID 164784541) has the molecular formula C36H21N3 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
PubChem CID164784541
Molecular FormulaC36H21N3
Molecular Weight495.59 g/mol
Exact Mass495.17
IUPAC Name4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cccc5ccccc45)c3c2)cc1
InChIInChI=1S/C36H21N3/c1-38-30-17-13-26(14-18-30)29-16-20-33-32-19-15-28(25-11-9-24(23-37)10-12-25)21-35(32)39(36(33)22-29)34-8-4-6-27-5-2-3-7-31(27)34/h2-22H
InChIKeyWINPWJUHMWQWPL-UHFFFAOYSA-N
XLogP9.69
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2,6,7-tris(4-cyanophenyl)-9-naphthalen-1-ylcarbazol-3-yl]benzonitrile
CID 167090699
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158698213
2,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(3-isocyano-5-methylphenyl)benzonitrile
CID 157071593
4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 162500642
9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile
CID 153486506
4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 169035845
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]benzonitrile;3-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)-5-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 159022948
2-[3-[3-(4-cyanophenyl)carbazol-9-yl]-2-pyridinyl]-3-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153455468
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile?
The IUPAC name of 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile (CID 164784541) is 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile?
The canonical SMILES for 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cccc5ccccc45)c3c2)cc1.
What is the InChIKey of 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile?
The InChIKey is WINPWJUHMWQWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3/c1-38-30-17-13-26(14-18-30)29-16-20-33-32-19-15-28(25-11-9-24(23-37)10-12-25)21-35(32)39(36(33)22-29)34-8-4-6-27-5-2-3-7-31(27)34/h2-22H.
What are the key properties of 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile?
4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile has a molecular weight of 495.59 g/mol, XLogP of 9.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile is sourced from PubChem (CID 164784541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).