9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile

C45H25N5 — CID 155603716

IUPAC9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c3cc(C#N)ccc3n(-c3ccc(-c4cccc(-c5cc(C#N)ccc5-n5c6ccccc6c6ccccc65)c4)cc3)c2c1
InChIInChI=1S/C45H25N5/c1-48-34-17-20-38-40-24-30(28-47)14-22-44(40)49(45(38)26-34)35-18-15-31(16-19-35)32-7-6-8-33(25-32)39-23-29(27-46)13-21-43(39)50-41-11-4-2-9-36(41)37-10-3-5-12-42(37)50/h2-26H
InChIKeyLWZVSAGOOZDEHP-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile

9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile (PubChem CID 155603716) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
PubChem CID155603716
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c3cc(C#N)ccc3n(-c3ccc(-c4cccc(-c5cc(C#N)ccc5-n5c6ccccc6c6ccccc65)c4)cc3)c2c1
InChIInChI=1S/C45H25N5/c1-48-34-17-20-38-40-24-30(28-47)14-22-44(40)49(45(38)26-34)35-18-15-31(16-19-35)32-7-6-8-33(25-32)39-23-29(27-46)13-21-43(39)50-41-11-4-2-9-36(41)37-10-3-5-12-42(37)50/h2-26H
InChIKeyLWZVSAGOOZDEHP-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-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[4-[4-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081041
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603746
9-[5-cyano-2-[3-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155079936
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
9-[4-[2-(2-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 147841230
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912
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
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile (CID 155603716) is 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c3cc(C#N)ccc3n(-c3ccc(-c4cccc(-c5cc(C#N)ccc5-n5c6ccccc6c6ccccc65)c4)cc3)c2c1.
What is the InChIKey of 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The InChIKey is LWZVSAGOOZDEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-34-17-20-38-40-24-30(28-47)14-22-44(40)49(45(38)26-34)35-18-15-31(16-19-35)32-7-6-8-33(25-32)39-23-29(27-46)13-21-43(39)50-41-11-4-2-9-36(41)37-10-3-5-12-42(37)50/h2-26H.
What are the key properties of 9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-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-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155603716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).