3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile

C39H21N5 — CID 169076227

IUPAC3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)ccc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C39H21N5/c1-42-38-26(24-41)19-21-32(39(38)44-35-16-8-4-12-29(35)30-13-5-9-17-36(30)44)31-20-18-25(23-40)22-37(31)43-33-14-6-2-10-27(33)28-11-3-7-15-34(28)43/h2-22H
InChIKeyYNRQXYFYTXQCFU-UHFFFAOYSA-N
MW559.63 g/mol
LogP9.84
Rot. Bonds3

About 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile

3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile (PubChem CID 169076227) has the molecular formula C39H21N5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile
PubChem CID169076227
Molecular FormulaC39H21N5
Molecular Weight559.63 g/mol
Exact Mass559.18
IUPAC Name3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)ccc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C39H21N5/c1-42-38-26(24-41)19-21-32(39(38)44-35-16-8-4-12-29(35)30-13-5-9-17-36(30)44)31-20-18-25(23-40)22-37(31)43-33-14-6-2-10-27(33)28-11-3-7-15-34(28)43/h2-22H
InChIKeyYNRQXYFYTXQCFU-UHFFFAOYSA-N
XLogP9.84
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[2-(2-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[4-cyano-2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158250741
3-carbazol-9-yl-4-[2-(5-carbazol-9-yl-2-cyanophenyl)phenyl]benzonitrile
CID 155080664
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3,4-diisocyanophenyl]benzonitrile
CID 140794068
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604994
2-(4-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(4-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-carbazol-9-yl-9-[3-isocyano-2-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole;4-carbazol-9-yl-9-[4-isocyano-2-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 158148881
5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile
CID 140793800
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300208
3-carbazol-9-yl-4-(3-carbazol-9-yl-4-pyridinyl)benzonitrile
CID 139523628
4-carbazol-9-yl-3-(2-carbazol-9-yl-4-cyanophenyl)-5-pyridin-4-ylbenzonitrile
CID 146187161
3-carbazol-9-yl-4-[3-(3-carbazol-9-ylphenyl)-4-cyanophenyl]benzonitrile
CID 155079827

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile?
The IUPAC name of 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile (CID 169076227) is 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile?
The canonical SMILES for 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)ccc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile?
The InChIKey is YNRQXYFYTXQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5/c1-42-38-26(24-41)19-21-32(39(38)44-35-16-8-4-12-29(35)30-13-5-9-17-36(30)44)31-20-18-25(23-40)22-37(31)43-33-14-6-2-10-27(33)28-11-3-7-15-34(28)43/h2-22H.
What are the key properties of 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile?
3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile has a molecular weight of 559.63 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-4-(2-carbazol-9-yl-4-cyanophenyl)-2-isocyanobenzonitrile is sourced from PubChem (CID 169076227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).