9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155603582

IUPAC9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c1-n1c2ccccc2c2cccc([N+]#[C-])c21
InChIInChI=1S/C45H25N5/c1-47-39-17-9-15-36(44(39)50-42-20-8-5-13-34(42)37-16-10-18-40(48-2)45(37)50)33-12-4-3-11-32(33)30-22-24-31(25-23-30)49-41-19-7-6-14-35(41)38-27-29(28-46)21-26-43(38)49/h3-27H
InChIKeyJMNBMWJCULLMPW-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155603582) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155603582
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c1-n1c2ccccc2c2cccc([N+]#[C-])c21
InChIInChI=1S/C45H25N5/c1-47-39-17-9-15-36(44(39)50-42-20-8-5-13-34(42)37-16-10-18-40(48-2)45(37)50)33-12-4-3-11-32(33)30-22-24-31(25-23-30)49-41-19-7-6-14-35(41)38-27-29(28-46)21-26-43(38)49/h3-27H
InChIKeyJMNBMWJCULLMPW-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-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603982
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155604281
9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604021
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155603718
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[4-[2-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 155080563
2-(2-carbazol-9-ylcarbazol-9-yl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]carbazole-3-carbonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]carbazole-3-carbonitrile
CID 160800500
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155603582) is 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)cc2)c1-n1c2ccccc2c2cccc([N+]#[C-])c21.
What is the InChIKey of 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is JMNBMWJCULLMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-39-17-9-15-36(44(39)50-42-20-8-5-13-34(42)37-16-10-18-40(48-2)45(37)50)33-12-4-3-11-32(33)30-22-24-31(25-23-30)49-41-19-7-6-14-35(41)38-27-29(28-46)21-26-43(38)49/h3-27H.
What are the key properties of 9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]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-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).