4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile

C44H26N4 — CID 170652188

IUPAC4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1
InChIInChI=1S/C44H26N4/c1-46-42-35(28-45)40(29-16-4-2-5-17-29)43(47-36-24-12-8-20-31(36)32-21-9-13-25-37(32)47)44(41(42)30-18-6-3-7-19-30)48-38-26-14-10-22-33(38)34-23-11-15-27-39(34)48/h2-27H
InChIKeyWUTPYOACQWQSKL-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile

4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile (PubChem CID 170652188) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

Compound Name4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
PubChem CID170652188
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1
InChIInChI=1S/C44H26N4/c1-46-42-35(28-45)40(29-16-4-2-5-17-29)43(47-36-24-12-8-20-31(36)32-21-9-13-25-37(32)47)44(41(42)30-18-6-3-7-19-30)48-38-26-14-10-22-33(38)34-23-11-15-27-39(34)48/h2-27H
InChIKeyWUTPYOACQWQSKL-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

4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 164835709
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
CID 164971729
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
CID 140701599
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
CID 162506202
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile
CID 166057188
4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 158953313
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988

Frequently Asked Questions

What is the IUPAC name of 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile?
The IUPAC name of 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile (CID 170652188) is 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile.
What is the SMILES notation for 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile?
The canonical SMILES for 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1ccccc1.
What is the InChIKey of 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile?
The InChIKey is WUTPYOACQWQSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-42-35(28-45)40(29-16-4-2-5-17-29)43(47-36-24-12-8-20-31(36)32-21-9-13-25-37(32)47)44(41(42)30-18-6-3-7-19-30)48-38-26-14-10-22-33(38)34-23-11-15-27-39(34)48/h2-27H.
What are the key properties of 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile?
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile 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 4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 170652188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).