1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile

C20H19NO5 — CID 11100286

IUPAC1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
SMILESCOc1cc2c(C#N)cc3c(OC)c(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C20H19NO5/c1-22-16-7-12-11(10-21)6-15-14(13(12)8-17(16)23-2)9-18(24-3)20(26-5)19(15)25-4/h6-9H,1-5H3
InChIKeyLNCTUVUGLCHZNX-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.91
Rot. Bonds5

About 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile

1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile (PubChem CID 11100286) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile.

Molecular Properties

Compound Name1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
PubChem CID11100286
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
SMILESCOc1cc2c(C#N)cc3c(OC)c(OC)c(OC)cc3c2cc1OC
InChIInChI=1S/C20H19NO5/c1-22-16-7-12-11(10-21)6-15-14(13(12)8-17(16)23-2)9-18(24-3)20(26-5)19(15)25-4/h6-9H,1-5H3
InChIKeyLNCTUVUGLCHZNX-UHFFFAOYSA-N
XLogP3.91
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile?
The IUPAC name of 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile (CID 11100286) is 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile.
What is the SMILES notation for 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile?
The canonical SMILES for 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile is COc1cc2c(C#N)cc3c(OC)c(OC)c(OC)cc3c2cc1OC.
What is the InChIKey of 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile?
The InChIKey is LNCTUVUGLCHZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-22-16-7-12-11(10-21)6-15-14(13(12)8-17(16)23-2)9-18(24-3)20(26-5)19(15)25-4/h6-9H,1-5H3.
What are the key properties of 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile?
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile has a molecular weight of 353.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile is sourced from PubChem (CID 11100286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).