9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile

C44H26N4 — CID 155603569

IUPAC9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3c(C#N)cccc32)c1
InChIInChI=1S/C44H26N4/c1-46-31-25-30(26-32(27-31)47-42-23-11-7-19-38(42)44-29(28-45)13-12-24-43(44)47)33-14-2-3-15-34(33)35-16-4-8-20-39(35)48-40-21-9-5-17-36(40)37-18-6-10-22-41(37)48/h2-27H
InChIKeyZSQYQUNDNHLOMN-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.64
Rot. Bonds4

About 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile

9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile (PubChem CID 155603569) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile.

Molecular Properties

Compound Name9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile
PubChem CID155603569
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3c(C#N)cccc32)c1
InChIInChI=1S/C44H26N4/c1-46-31-25-30(26-32(27-31)47-42-23-11-7-19-38(42)44-29(28-45)13-12-24-43(44)47)33-14-2-3-15-34(33)35-16-4-8-20-39(35)48-40-21-9-5-17-36(40)37-18-6-10-22-41(37)48/h2-27H
InChIKeyZSQYQUNDNHLOMN-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-[2-[2-(3-carbazol-9-yl-5-isocyanophenyl)phenyl]phenyl]carbazole-1,6-dicarbonitrile;9-[2-[2-[5-(4-cyanocarbazol-9-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[3-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile;9-[2-[2-[2-isocyano-5-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 162072529
9-[4-[2-(2-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-4-carbonitrile
CID 155081294
3-carbazol-9-yl-6-isocyano-9-[2-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;9-[9-[2-(3-carbazol-9-yl-5-isocyanophenyl)-6-cyanophenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 160865393
9-[3-[3-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 155080518
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947
3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
3-(3-carbazol-9-yl-5-isocyanophenyl)-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 140793992
9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1,6-dicarbonitrile;9-[2-[2-[4-cyano-3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-[4-cyano-3-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-[4-cyano-3-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 161276657
9-(4-isocyanophenyl)carbazole-4-carbonitrile
CID 164818731
9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-1-carbonitrile;9-[3-[2-(4-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]carbazole-1-carbonitrile;5-carbazol-9-yl-9-[2-(3-carbazol-9-yl-5-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 157463468
9-[2-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]phenyl]carbazole-4-carbonitrile
CID 155080681
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155603674

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile?
The IUPAC name of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile (CID 155603569) is 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile.
What is the SMILES notation for 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile?
The canonical SMILES for 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile is [C-]#[N+]c1cc(-c2ccccc2-c2ccccc2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3c(C#N)cccc32)c1.
What is the InChIKey of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile?
The InChIKey is ZSQYQUNDNHLOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-46-31-25-30(26-32(27-31)47-42-23-11-7-19-38(42)44-29(28-45)13-12-24-43(44)47)33-14-2-3-15-34(33)35-16-4-8-20-39(35)48-40-21-9-5-17-36(40)37-18-6-10-22-41(37)48/h2-27H.
What are the key properties of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile?
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-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-[2-(2-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]carbazole-4-carbonitrile is sourced from PubChem (CID 155603569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).