2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

C44H26N4 — CID 155603947

IUPAC2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1cccc(C#N)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H26N4/c1-46-31-23-26-43-38(27-31)36-15-5-9-20-42(36)48(43)41-19-8-4-14-35(41)37-16-10-11-30(28-45)44(37)29-21-24-32(25-22-29)47-39-17-6-2-12-33(39)34-13-3-7-18-40(34)47/h2-27H
InChIKeyLCUVNLQQUBGMBD-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 155603947) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
PubChem CID155603947
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1cccc(C#N)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H26N4/c1-46-31-23-26-43-38(27-31)36-15-5-9-20-42(36)48(43)41-19-8-4-14-35(41)37-16-10-11-30(28-45)44(37)29-21-24-32(25-22-29)47-39-17-6-2-12-33(39)34-13-3-7-18-40(34)47/h2-27H
InChIKeyLCUVNLQQUBGMBD-UHFFFAOYSA-N
XLogP11.64
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
9-[4-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079670
9-[3-cyano-2-[2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604119
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
9-[3-cyano-2-[2-[4-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603584
2-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(3-isocyanocarbazol-9-yl)benzonitrile;3-carbazol-9-yl-9-[2-[3-isocyano-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[3-isocyano-2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 158231899
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
9-[4-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155080017
3-(2-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole;4-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]benzonitrile;3-isocyano-9-[2-[9-(2-isocyanophenyl)carbazol-3-yl]phenyl]carbazole;3-isocyano-9-[2-[9-(3-isocyanophenyl)carbazol-3-yl]phenyl]carbazole
CID 158074338
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (CID 155603947) is 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1cccc(C#N)c1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is LCUVNLQQUBGMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-31-23-26-43-38(27-31)36-15-5-9-20-42(36)48(43)41-19-8-4-14-35(41)37-16-10-11-30(28-45)44(37)29-21-24-32(25-22-29)47-39-17-6-2-12-33(39)34-13-3-7-18-40(34)47/h2-27H.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 610.72 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 155603947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).