4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile

C45H26N4 — CID 140827081

IUPAC4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(C#N)c1-n1c2ccccc2c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)ccc21
InChIInChI=1S/C45H26N4/c1-48-42-22-30(28-46)21-39(29-47)45(42)49-43-18-9-8-17-40(43)41-27-35(19-20-44(41)49)33-15-10-16-34(23-33)38-25-36(31-11-4-2-5-12-31)24-37(26-38)32-13-6-3-7-14-32/h2-27H
InChIKeyZMRXNWDBOMPRRW-UHFFFAOYSA-N
MW622.73 g/mol
LogP11.75
Rot. Bonds5

About 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile

4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 140827081) has the molecular formula C45H26N4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
PubChem CID140827081
Molecular FormulaC45H26N4
Molecular Weight622.73 g/mol
Exact Mass622.22
IUPAC Name4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(C#N)c1-n1c2ccccc2c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)ccc21
InChIInChI=1S/C45H26N4/c1-48-42-22-30(28-46)21-39(29-47)45(42)49-43-18-9-8-17-40(43)41-27-35(19-20-44(41)49)33-15-10-16-34(23-33)38-25-36(31-11-4-2-5-12-31)24-37(26-38)32-13-6-3-7-14-32/h2-27H
InChIKeyZMRXNWDBOMPRRW-UHFFFAOYSA-N
XLogP11.75
TPSA56.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 511.75
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-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140720965
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140705058
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317
4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 158031666
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 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 140827081) is 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(C#N)c1-n1c2ccccc2c2cc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)ccc21.
What is the InChIKey of 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?
The InChIKey is ZMRXNWDBOMPRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4/c1-48-42-22-30(28-46)21-39(29-47)45(42)49-43-18-9-8-17-40(43)41-27-35(19-20-44(41)49)33-15-10-16-34(23-33)38-25-36(31-11-4-2-5-12-31)24-37(26-38)32-13-6-3-7-14-32/h2-27H.
What are the key properties of 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 622.73 g/mol, XLogP of 11.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 140827081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).