3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile

C28H20N4 — CID 158716869

IUPAC3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ncn(Cc2cc(-c3ccc(C=C)cc3)cc(-c3ccc(C=C)cc3)c2)c1C#N
InChIInChI=1S/C28H20N4/c1-4-20-6-10-23(11-7-20)25-14-22(18-32-19-31-28(30-3)27(32)17-29)15-26(16-25)24-12-8-21(5-2)9-13-24/h4-16,19H,1-2,18H2
InChIKeyFQSDIOQEHZDSJQ-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.97
Rot. Bonds6

About 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile

3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile (PubChem CID 158716869) has the molecular formula C28H20N4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile
PubChem CID158716869
Molecular FormulaC28H20N4
Molecular Weight412.50 g/mol
Exact Mass412.17
IUPAC Name3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ncn(Cc2cc(-c3ccc(C=C)cc3)cc(-c3ccc(C=C)cc3)c2)c1C#N
InChIInChI=1S/C28H20N4/c1-4-20-6-10-23(11-7-20)25-14-22(18-32-19-31-28(30-3)27(32)17-29)15-26(16-25)24-12-8-21(5-2)9-13-24/h4-16,19H,1-2,18H2
InChIKeyFQSDIOQEHZDSJQ-UHFFFAOYSA-N
XLogP6.97
TPSA45.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.97
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

5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile
CID 140769376
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
5-isocyano-1-prop-2-enylbenzimidazole
CID 140846077
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
4-(4-ethenylphenyl)pyridin-2-amine
CID 142047543
1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 103350197
1-ethenyl-4-isocyanobenzene
CID 21191582
1-(thiophen-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595726
1-[4-(4-ethenylphenyl)-2,6-di(imidazol-1-yl)phenyl]imidazole
CID 134274134
6-ethenyl-3-isocyanoimidazo[1,2-a]pyridine
CID 140737263
1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595486

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile?
The IUPAC name of 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile (CID 158716869) is 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile.
What is the SMILES notation for 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile?
The canonical SMILES for 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile is [C-]#[N+]c1ncn(Cc2cc(-c3ccc(C=C)cc3)cc(-c3ccc(C=C)cc3)c2)c1C#N.
What is the InChIKey of 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile?
The InChIKey is FQSDIOQEHZDSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4/c1-4-20-6-10-23(11-7-20)25-14-22(18-32-19-31-28(30-3)27(32)17-29)15-26(16-25)24-12-8-21(5-2)9-13-24/h4-16,19H,1-2,18H2.
What are the key properties of 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile?
3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile has a molecular weight of 412.50 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(4-ethenylphenyl)phenyl]methyl]-5-isocyanoimidazole-4-carbonitrile is sourced from PubChem (CID 158716869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).