9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile

C45H25N5 — CID 155604099

IUPAC9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-n4c5ccc(C#N)cc5c5cccc([N+]#[C-])c54)cc3)cc2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-47-33-21-24-35(44(27-33)50-41-12-5-3-8-36(41)37-9-4-6-13-42(37)50)32-17-15-30(16-18-32)31-19-22-34(23-20-31)49-43-25-14-29(28-46)26-39(43)38-10-7-11-40(48-2)45(38)49/h3-27H
InChIKeyVOFCVALPBLLCHQ-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile

9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile (PubChem CID 155604099) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
PubChem CID155604099
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-n4c5ccc(C#N)cc5c5cccc([N+]#[C-])c54)cc3)cc2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-47-33-21-24-35(44(27-33)50-41-12-5-3-8-36(41)37-9-4-6-13-42(37)50)32-17-15-30(16-18-32)31-19-22-34(23-20-31)49-43-25-14-29(28-46)26-39(43)38-10-7-11-40(48-2)45(38)49/h3-27H
InChIKeyVOFCVALPBLLCHQ-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-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole
CID 155604807
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
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-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604021
9-[2-[2-(4-carbazol-9-ylphenyl)-6-isocyanophenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[2-[2-(4-carbazol-9-ylphenyl)-6-isocyanophenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[2-[2-isocyano-6-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 159796997
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
8-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958597
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-8-(methylamino)carbazole-3-carbonitrile
CID 155604967

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile (CID 155604099) is 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3ccc(-n4c5ccc(C#N)cc5c5cccc([N+]#[C-])c54)cc3)cc2)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
The InChIKey is VOFCVALPBLLCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-33-21-24-35(44(27-33)50-41-12-5-3-8-36(41)37-9-4-6-13-42(37)50)32-17-15-30(16-18-32)31-19-22-34(23-20-31)49-43-25-14-29(28-46)26-39(43)38-10-7-11-40(48-2)45(38)49/h3-27H.
What are the key properties of 9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile?
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-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-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155604099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).