3,4,6-trimethoxyphenanthrene

C17H16O3 — CID 86122044

IUPAC3,4,6-trimethoxyphenanthrene
SMILESCOc1ccc2ccc3ccc(OC)c(OC)c3c2c1
InChIInChI=1S/C17H16O3/c1-18-13-8-6-11-4-5-12-7-9-15(19-2)17(20-3)16(12)14(11)10-13/h4-10H,1-3H3
InChIKeyBPLAXUXVTBKFFG-UHFFFAOYSA-N
MW268.31 g/mol
LogP4.02
Rot. Bonds3

About 3,4,6-trimethoxyphenanthrene

3,4,6-trimethoxyphenanthrene (PubChem CID 86122044) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3,4,6-trimethoxyphenanthrene.

Molecular Properties

Compound Name3,4,6-trimethoxyphenanthrene
PubChem CID86122044
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3,4,6-trimethoxyphenanthrene
SMILESCOc1ccc2ccc3ccc(OC)c(OC)c3c2c1
InChIInChI=1S/C17H16O3/c1-18-13-8-6-11-4-5-12-7-9-15(19-2)17(20-3)16(12)14(11)10-13/h4-10H,1-3H3
InChIKeyBPLAXUXVTBKFFG-UHFFFAOYSA-N
XLogP4.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,4,6-trimethoxyphenanthrene?
The IUPAC name of 3,4,6-trimethoxyphenanthrene (CID 86122044) is 3,4,6-trimethoxyphenanthrene.
What is the SMILES notation for 3,4,6-trimethoxyphenanthrene?
The canonical SMILES for 3,4,6-trimethoxyphenanthrene is COc1ccc2ccc3ccc(OC)c(OC)c3c2c1.
What is the InChIKey of 3,4,6-trimethoxyphenanthrene?
The InChIKey is BPLAXUXVTBKFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-18-13-8-6-11-4-5-12-7-9-15(19-2)17(20-3)16(12)14(11)10-13/h4-10H,1-3H3.
What are the key properties of 3,4,6-trimethoxyphenanthrene?
3,4,6-trimethoxyphenanthrene has a molecular weight of 268.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethoxyphenanthrene is sourced from PubChem (CID 86122044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).