3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile

C44H26N4 — CID 140822589

IUPAC3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cc(C#N)cc(-n4c5ccccc5c5ccccc54)c3)cc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H26N4/c1-46-33-21-18-30(19-22-33)35-23-20-31(27-44(35)48-42-16-8-4-12-38(42)39-13-5-9-17-43(39)48)32-24-29(28-45)25-34(26-32)47-40-14-6-2-10-36(40)37-11-3-7-15-41(37)47/h2-27H
InChIKeyZCECYDCFHMCXGW-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile

3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile (PubChem CID 140822589) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile
PubChem CID140822589
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cc(C#N)cc(-n4c5ccccc5c5ccccc54)c3)cc2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H26N4/c1-46-33-21-18-30(19-22-33)35-23-20-31(27-44(35)48-42-16-8-4-12-38(42)39-13-5-9-17-43(39)48)32-24-29(28-45)25-34(26-32)47-40-14-6-2-10-36(40)37-11-3-7-15-41(37)47/h2-27H
InChIKeyZCECYDCFHMCXGW-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-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155604698
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
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960
2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile
CID 140822606
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[3-[4-(2-carbazol-9-ylphenyl)phenyl]-5-cyanophenyl]carbazole-2-carbonitrile
CID 155080823
3-[2-[3-cyano-5-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-6-(4-cyanophenyl)pyrimidin-4-yl]-5-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 123726711
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603548
3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
CID 167336401

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile?
The IUPAC name of 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile (CID 140822589) is 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3cc(C#N)cc(-n4c5ccccc5c5ccccc54)c3)cc2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile?
The InChIKey is ZCECYDCFHMCXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-33-21-18-30(19-22-33)35-23-20-31(27-44(35)48-42-16-8-4-12-38(42)39-13-5-9-17-43(39)48)32-24-29(28-45)25-34(26-32)47-40-14-6-2-10-36(40)37-11-3-7-15-41(37)47/h2-27H.
What are the key properties of 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile?
3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)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 3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 140822589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).