4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile

C32H20N2 — CID 76638522

IUPAC4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C=Cc2ccc3c(ccc4cc(C=Cc5ccc(C#N)cc5)ccc43)c2)cc1
InChIInChI=1S/C32H20N2/c1-34-30-16-10-24(11-17-30)3-7-26-13-19-32-29(21-26)15-14-28-20-25(12-18-31(28)32)6-2-23-4-8-27(22-33)9-5-23/h2-21H
InChIKeyGQSLEWVROADIKW-UHFFFAOYSA-N
MW432.53 g/mol
LogP8.76
Rot. Bonds4

About 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile

4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile (PubChem CID 76638522) has the molecular formula C32H20N2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
PubChem CID76638522
Molecular FormulaC32H20N2
Molecular Weight432.53 g/mol
Exact Mass432.16
IUPAC Name4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C=Cc2ccc3c(ccc4cc(C=Cc5ccc(C#N)cc5)ccc43)c2)cc1
InChIInChI=1S/C32H20N2/c1-34-30-16-10-24(11-17-30)3-7-26-13-19-32-29(21-26)15-14-28-20-25(12-18-31(28)32)6-2-23-4-8-27(22-33)9-5-23/h2-21H
InChIKeyGQSLEWVROADIKW-UHFFFAOYSA-N
XLogP8.76
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile (CID 76638522) is 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile is [C-]#[N+]c1ccc(C=Cc2ccc3c(ccc4cc(C=Cc5ccc(C#N)cc5)ccc43)c2)cc1.
What is the InChIKey of 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile?
The InChIKey is GQSLEWVROADIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2/c1-34-30-16-10-24(11-17-30)3-7-26-13-19-32-29(21-26)15-14-28-20-25(12-18-31(28)32)6-2-23-4-8-27(22-33)9-5-23/h2-21H.
What are the key properties of 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile?
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile has a molecular weight of 432.53 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 76638522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).