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

C45H25N5 — CID 155603610

IUPAC9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3cc(C#N)ccc3n(-c3ccccc3-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3C#N)c12
InChIInChI=1S/C45H25N5/c1-48-40-19-10-18-37-38-25-29(27-46)23-24-44(38)50(45(37)40)43-22-7-2-13-34(43)33-17-9-16-32(39(33)28-47)30-11-8-12-31(26-30)49-41-20-5-3-14-35(41)36-15-4-6-21-42(36)49/h2-26H
InChIKeyMZVPVQHCYNYWFY-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

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

9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile (PubChem CID 155603610) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
PubChem CID155603610
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3cc(C#N)ccc3n(-c3ccccc3-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3C#N)c12
InChIInChI=1S/C45H25N5/c1-48-40-19-10-18-37-38-25-29(27-46)23-24-44(38)50(45(37)40)43-22-7-2-13-34(43)33-17-9-16-32(39(33)28-47)30-11-8-12-31(26-30)49-41-20-5-3-14-35(41)36-15-4-6-21-42(36)49/h2-26H
InChIKeyMZVPVQHCYNYWFY-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-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176
9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603697
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604983
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155080249
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
CID 140760426
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721
2-(2-carbazol-9-ylphenyl)-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 155081407

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile (CID 155603610) is 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1cccc2c3cc(C#N)ccc3n(-c3ccccc3-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3C#N)c12.
What is the InChIKey of 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The InChIKey is MZVPVQHCYNYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-19-10-18-37-38-25-29(27-46)23-24-44(38)50(45(37)40)43-22-7-2-13-34(43)33-17-9-16-32(39(33)28-47)30-11-8-12-31(26-30)49-41-20-5-3-14-35(41)36-15-4-6-21-42(36)49/h2-26H.
What are the key properties of 9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]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-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155603610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).