9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155603746

IUPAC9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccccc3n(-c3ccccc3-c3cccc(-c4ccc(-n5c6ccccc6c6cc(C#N)ccc65)cc4)c3C#N)c2c1
InChIInChI=1S/C45H25N5/c1-48-31-20-23-38-36-10-3-7-16-43(36)50(45(38)26-31)42-15-6-2-9-35(42)34-13-8-12-33(40(34)28-47)30-18-21-32(22-19-30)49-41-14-5-4-11-37(41)39-25-29(27-46)17-24-44(39)49/h2-26H
InChIKeyTYGFUBUAZOXQBZ-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155603746) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155603746
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccccc3n(-c3ccccc3-c3cccc(-c4ccc(-n5c6ccccc6c6cc(C#N)ccc65)cc4)c3C#N)c2c1
InChIInChI=1S/C45H25N5/c1-48-31-20-23-38-36-10-3-7-16-43(36)50(45(38)26-31)42-15-6-2-9-35(42)34-13-8-12-33(40(34)28-47)30-18-21-32(22-19-30)49-41-14-5-4-11-37(41)39-25-29(27-46)17-24-44(39)49/h2-26H
InChIKeyTYGFUBUAZOXQBZ-UHFFFAOYSA-N
XLogP11.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 511.51
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-[4-[3-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079498
9-[3-cyano-2-[2-[4-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603584
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
9-[4-[3-(2-carbazol-9-yl-4-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080699
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716
2-(2-carbazol-9-yl-5-cyanophenyl)-6-(4-carbazol-9-ylphenyl)benzonitrile
CID 155080419
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
9-[3-cyano-2-[2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604119
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603982
9-[2-[5-cyano-2-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081532

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155603746) is 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c3ccccc3n(-c3ccccc3-c3cccc(-c4ccc(-n5c6ccccc6c6cc(C#N)ccc65)cc4)c3C#N)c2c1.
What is the InChIKey of 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is TYGFUBUAZOXQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-31-20-23-38-36-10-3-7-16-43(36)50(45(38)26-31)42-15-6-2-9-35(42)34-13-8-12-33(40(34)28-47)30-18-21-32(22-19-30)49-41-14-5-4-11-37(41)39-25-29(27-46)17-24-44(39)49/h2-26H.
What are the key properties of 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).