1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile

C22H14N2 — CID 15360951

IUPAC1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile
SMILESCc1cccc2c(C#N)cc3cc(C#N)c4cccc(C)c4c3c12
InChIInChI=1S/C22H14N2/c1-13-5-3-7-18-16(11-23)9-15-10-17(12-24)19-8-4-6-14(2)21(19)22(15)20(13)18/h3-10H,1-2H3
InChIKeyFYGKAZRLMNPXKG-UHFFFAOYSA-N
MW306.37 g/mol
LogP5.51
Rot. Bonds

About 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile

1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile (PubChem CID 15360951) has the molecular formula C22H14N2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile.

Molecular Properties

Compound Name1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile
PubChem CID15360951
Molecular FormulaC22H14N2
Molecular Weight306.37 g/mol
Exact Mass306.12
IUPAC Name1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile
SMILESCc1cccc2c(C#N)cc3cc(C#N)c4cccc(C)c4c3c12
InChIInChI=1S/C22H14N2/c1-13-5-3-7-18-16(11-23)9-15-10-17(12-24)19-8-4-6-14(2)21(19)22(15)20(13)18/h3-10H,1-2H3
InChIKeyFYGKAZRLMNPXKG-UHFFFAOYSA-N
XLogP5.51
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.51
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 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile?
The IUPAC name of 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile (CID 15360951) is 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile.
What is the SMILES notation for 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile?
The canonical SMILES for 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile is Cc1cccc2c(C#N)cc3cc(C#N)c4cccc(C)c4c3c12.
What is the InChIKey of 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile?
The InChIKey is FYGKAZRLMNPXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2/c1-13-5-3-7-18-16(11-23)9-15-10-17(12-24)19-8-4-6-14(2)21(19)22(15)20(13)18/h3-10H,1-2H3.
What are the key properties of 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile?
1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile has a molecular weight of 306.37 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarbonitrile is sourced from PubChem (CID 15360951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).