2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile

C31H18N2 — CID 2817201

IUPAC2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile
SMILESN#Cc1cc(Cc2ccc3c(ccc4ccccc43)c2C#N)cc2c1ccc1ccccc12
InChIInChI=1S/C31H18N2/c32-18-24-16-20(17-30-26-8-4-2-6-22(26)9-12-27(24)30)15-23-11-14-28-25-7-3-1-5-21(25)10-13-29(28)31(23)19-33/h1-14,16-17H,15H2
InChIKeyIXJJCXATJSXNJM-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.63
Rot. Bonds2

About 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile

2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile (PubChem CID 2817201) has the molecular formula C31H18N2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile.

Molecular Properties

Compound Name2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile
PubChem CID2817201
Molecular FormulaC31H18N2
Molecular Weight418.50 g/mol
Exact Mass418.15
IUPAC Name2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile
SMILESN#Cc1cc(Cc2ccc3c(ccc4ccccc43)c2C#N)cc2c1ccc1ccccc12
InChIInChI=1S/C31H18N2/c32-18-24-16-20(17-30-26-8-4-2-6-22(26)9-12-27(24)30)15-23-11-14-28-25-7-3-1-5-21(25)10-13-29(28)31(23)19-33/h1-14,16-17H,15H2
InChIKeyIXJJCXATJSXNJM-UHFFFAOYSA-N
XLogP7.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile?
The IUPAC name of 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile (CID 2817201) is 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile.
What is the SMILES notation for 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile?
The canonical SMILES for 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile is N#Cc1cc(Cc2ccc3c(ccc4ccccc43)c2C#N)cc2c1ccc1ccccc12.
What is the InChIKey of 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile?
The InChIKey is IXJJCXATJSXNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2/c32-18-24-16-20(17-30-26-8-4-2-6-22(26)9-12-27(24)30)15-23-11-14-28-25-7-3-1-5-21(25)10-13-29(28)31(23)19-33/h1-14,16-17H,15H2.
What are the key properties of 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile?
2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile has a molecular weight of 418.50 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanophenanthren-3-yl)methyl]phenanthrene-1-carbonitrile is sourced from PubChem (CID 2817201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).