9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile

C45H25N5 — CID 155603824

IUPAC9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3cc(C#N)ccc3n(-c3cccc(-c4cccc(-c5c(C#N)cccc5-n5c6ccccc6c6ccccc65)c4)c3)c12
InChIInChI=1S/C45H25N5/c1-48-39-18-9-17-37-38-24-29(27-46)22-23-42(38)49(45(37)39)34-14-7-11-31(26-34)30-10-6-12-32(25-30)44-33(28-47)13-8-21-43(44)50-40-19-4-2-15-35(40)36-16-3-5-20-41(36)50/h2-26H
InChIKeyVAELLAQIKYJQFW-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile

9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile (PubChem CID 155603824) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
PubChem CID155603824
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3cc(C#N)ccc3n(-c3cccc(-c4cccc(-c5c(C#N)cccc5-n5c6ccccc6c6ccccc65)c4)c3)c12
InChIInChI=1S/C45H25N5/c1-48-39-18-9-17-37-38-24-29(27-46)22-23-42(38)49(45(37)39)34-14-7-11-31(26-34)30-10-6-12-32(25-30)44-33(28-47)13-8-21-43(44)50-40-19-4-2-15-35(40)36-16-3-5-20-41(36)50/h2-26H
InChIKeyVAELLAQIKYJQFW-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-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604983
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603697
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
4-carbazol-9-yl-3-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile;2-[4-(3-carbazol-9-ylphenyl)phenyl]-3-(1-isocyanocarbazol-9-yl)benzonitrile;2-[4-(3-carbazol-9-ylphenyl)phenyl]-3-(2-isocyanocarbazol-9-yl)benzonitrile;2-[4-(3-carbazol-9-ylphenyl)phenyl]-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 162222282
9-[3-[4-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-1-carbonitrile;9-[3-[4-[5-cyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[3-[4-[5-cyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;4-(3-isocyanocarbazol-9-yl)-3-[4-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 161491460
9-[2-[3-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-1-carbonitrile
CID 154959166
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603610

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile (CID 155603824) is 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1cccc2c3cc(C#N)ccc3n(-c3cccc(-c4cccc(-c5c(C#N)cccc5-n5c6ccccc6c6ccccc65)c4)c3)c12.
What is the InChIKey of 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The InChIKey is VAELLAQIKYJQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-39-18-9-17-37-38-24-29(27-46)22-23-42(38)49(45(37)39)34-14-7-11-31(26-34)30-10-6-12-32(25-30)44-33(28-47)13-8-21-43(44)50-40-19-4-2-15-35(40)36-16-3-5-20-41(36)50/h2-26H.
What are the key properties of 9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-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-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155603824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).