9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

C44H26N4 — CID 155604444

IUPAC9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-39-19-10-18-34(44(39)48-41-21-6-2-15-35(41)36-16-3-7-22-42(36)48)32-13-8-11-30(26-32)31-12-9-14-33(27-31)47-40-20-5-4-17-37(40)38-25-29(28-45)23-24-43(38)47/h2-27H
InChIKeyNXBUUGKRYSFTRD-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604444) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155604444
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H26N4/c1-46-39-19-10-18-34(44(39)48-41-21-6-2-15-35(41)36-16-3-7-22-42(36)48)32-13-8-11-30(26-32)31-12-9-14-33(27-31)47-40-20-5-4-17-37(40)38-25-29(28-45)23-24-43(38)47/h2-27H
InChIKeyNXBUUGKRYSFTRD-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-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
CID 155604806
9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604899
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
9-[3-[3-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081730
9-[3-[4-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604192
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (CID 155604444) is 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc(-c2cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is NXBUUGKRYSFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-39-19-10-18-34(44(39)48-41-21-6-2-15-35(41)36-16-3-7-22-42(36)48)32-13-8-11-30(26-32)31-12-9-14-33(27-31)47-40-20-5-4-17-37(40)38-25-29(28-45)23-24-43(38)47/h2-27H.
What are the key properties of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile 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 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).