9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile

C45H25N5 — CID 155605019

IUPAC9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c1-n1c2ccc(C#N)cc2c2c(C#N)cccc21
InChIInChI=1S/C45H25N5/c1-48-39-15-8-14-35(45(39)50-42-24-19-29(27-46)25-38(42)44-33(28-47)11-7-18-43(44)50)32-10-6-9-31(26-32)30-20-22-34(23-21-30)49-40-16-4-2-12-36(40)37-13-3-5-17-41(37)49/h2-26H
InChIKeyKGSPJAKYUPCOOY-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile

9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile (PubChem CID 155605019) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
PubChem CID155605019
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c1-n1c2ccc(C#N)cc2c2c(C#N)cccc21
InChIInChI=1S/C45H25N5/c1-48-39-15-8-14-35(45(39)50-42-24-19-29(27-46)25-38(42)44-33(28-47)11-7-18-43(44)50)32-10-6-9-31(26-32)30-20-22-34(23-21-30)49-40-16-4-2-12-36(40)37-13-3-5-17-41(37)49/h2-26H
InChIKeyKGSPJAKYUPCOOY-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-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155604281
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-4-carbonitrile
CID 155605095
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155603718
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155081789
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
CID 155604937

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile?
The IUPAC name of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile (CID 155605019) is 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile.
What is the SMILES notation for 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile?
The canonical SMILES for 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile is [C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c1-n1c2ccc(C#N)cc2c2c(C#N)cccc21.
What is the InChIKey of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile?
The InChIKey is KGSPJAKYUPCOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-39-15-8-14-35(45(39)50-42-24-19-29(27-46)25-38(42)44-33(28-47)11-7-18-43(44)50)32-10-6-9-31(26-32)30-20-22-34(23-21-30)49-40-16-4-2-12-36(40)37-13-3-5-17-41(37)49/h2-26H.
What are the key properties of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile?
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile 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-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile is sourced from PubChem (CID 155605019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).