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

C44H26N4 — CID 140760373

IUPAC3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(C#N)c5)c4)c3c2)c1
InChIInChI=1S/C44H26N4/c1-46-34-20-22-43-40(27-34)38-16-3-5-18-42(38)47(43)35-13-8-12-32(25-35)33-19-21-39-37-15-2-4-17-41(37)48(44(39)26-33)36-14-7-11-31(24-36)30-10-6-9-29(23-30)28-45/h2-27H
InChIKeyIOTOHXTWHHVZMI-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

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

3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile (PubChem CID 140760373) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
PubChem CID140760373
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(C#N)c5)c4)c3c2)c1
InChIInChI=1S/C44H26N4/c1-46-34-20-22-43-40(27-34)38-16-3-5-18-42(38)47(43)35-13-8-12-32(25-35)33-19-21-39-37-15-2-4-17-41(37)48(44(39)26-33)36-14-7-11-31(24-36)30-10-6-9-29(23-30)28-45/h2-27H
InChIKeyIOTOHXTWHHVZMI-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

9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
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-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
3-(2-carbazol-9-ylcarbazol-9-yl)-5-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(2-carbazol-9-yl-6-isocyanocarbazol-9-yl)-5-(3-carbazol-9-yl-5-isocyanophenyl)benzonitrile;9-[9-[3-(3-carbazol-9-yl-5-isocyanophenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile;9-[9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile
CID 159502999
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
2-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;3-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;6-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile;7-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile
CID 162155580
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
CID 155604806
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile (CID 140760373) is 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c4ccccc4n(-c4cccc(-c5cccc(C#N)c5)c4)c3c2)c1.
What is the InChIKey of 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
The InChIKey is IOTOHXTWHHVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-34-20-22-43-40(27-34)38-16-3-5-18-42(38)47(43)35-13-8-12-32(25-35)33-19-21-39-37-15-2-4-17-41(37)48(44(39)26-33)36-14-7-11-31(24-36)30-10-6-9-29(23-30)28-45/h2-27H.
What are the key properties of 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-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 3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 140760373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).