9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155605099

IUPAC9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2[N+]#[C-])c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-47-30-20-22-37(45(26-30)50-42-17-9-5-13-34(42)35-14-6-10-18-43(35)50)32-11-3-4-12-33(32)38-27-31(21-23-40(38)48-2)49-41-16-8-7-15-36(41)39-25-29(28-46)19-24-44(39)49/h3-27H
InChIKeyJAQABLGFMJELHY-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile

9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile (PubChem CID 155605099) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
PubChem CID155605099
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2[N+]#[C-])c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-47-30-20-22-37(45(26-30)50-42-17-9-5-13-34(42)35-14-6-10-18-43(35)50)32-11-3-4-12-33(32)38-27-31(21-23-40(38)48-2)49-41-16-8-7-15-36(41)39-25-29(28-46)19-24-44(39)49/h3-27H
InChIKeyJAQABLGFMJELHY-UHFFFAOYSA-N
XLogP12.19
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633
9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604005
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[2-[3-(5-carbazol-9-yl-2-isocyanophenyl)-5-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155603918
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605038
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155603674
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604994
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile (CID 155605099) is 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2ccccc2-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2[N+]#[C-])c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
The InChIKey is JAQABLGFMJELHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-30-20-22-37(45(26-30)50-42-17-9-5-13-34(42)35-14-6-10-18-43(35)50)32-11-3-4-12-33(32)38-27-31(21-23-40(38)48-2)49-41-16-8-7-15-36(41)39-25-29(28-46)19-24-44(39)49/h3-27H.
What are the key properties of 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155605099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).