9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C47H26N4 — CID 167336515

IUPAC9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C47H26N4/c1-50-41-27-31(29-49)26-40(34-16-10-12-22-43(34)51-42-21-11-9-15-33(42)39-25-30(28-48)23-24-44(39)51)47(41)46-37-19-7-5-17-35(37)45(32-13-3-2-4-14-32)36-18-6-8-20-38(36)46/h2-27H
InChIKeyLVWJNGJCGYPPFM-UHFFFAOYSA-N
MW646.75 g/mol
LogP12.39
Rot. Bonds4

About 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 167336515) has the molecular formula C47H26N4 and a molecular weight of 646.75 g/mol. Its IUPAC name is 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID167336515
Molecular FormulaC47H26N4
Molecular Weight646.75 g/mol
Exact Mass646.22
IUPAC Name9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C47H26N4/c1-50-41-27-31(29-49)26-40(34-16-10-12-22-43(34)51-42-21-11-9-15-33(42)39-25-30(28-48)23-24-44(39)51)47(41)46-37-19-7-5-17-35(37)45(32-13-3-2-4-14-32)36-18-6-8-20-38(36)46/h2-27H
InChIKeyLVWJNGJCGYPPFM-UHFFFAOYSA-N
XLogP12.39
TPSA56.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
CID 167336190
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
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
4-[9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 155761235
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336384
9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 167336515) is 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccccc2-n2c3ccccc3c3cc(C#N)ccc32)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is LVWJNGJCGYPPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N4/c1-50-41-27-31(29-49)26-40(34-16-10-12-22-43(34)51-42-21-11-9-15-33(42)39-25-30(28-48)23-24-44(39)51)47(41)46-37-19-7-5-17-35(37)45(32-13-3-2-4-14-32)36-18-6-8-20-38(36)46/h2-27H.
What are the key properties of 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 646.75 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167336515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).