3,6-dibromo-9,10-dimethoxyphenanthrene

C16H12Br2O2 — CID 87514725

IUPAC3,6-dibromo-9,10-dimethoxyphenanthrene
SMILESCOc1c(OC)c2ccc(Br)cc2c2cc(Br)ccc12
InChIInChI=1S/C16H12Br2O2/c1-19-15-11-5-3-9(17)7-13(11)14-8-10(18)4-6-12(14)16(15)20-2/h3-8H,1-2H3
InChIKeyLNCCMRLFLYESPJ-UHFFFAOYSA-N
MW396.08 g/mol
LogP5.54
Rot. Bonds2

About 3,6-dibromo-9,10-dimethoxyphenanthrene

3,6-dibromo-9,10-dimethoxyphenanthrene (PubChem CID 87514725) has the molecular formula C16H12Br2O2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 3,6-dibromo-9,10-dimethoxyphenanthrene.

Molecular Properties

Compound Name3,6-dibromo-9,10-dimethoxyphenanthrene
PubChem CID87514725
Molecular FormulaC16H12Br2O2
Molecular Weight396.08 g/mol
Exact Mass393.92
IUPAC Name3,6-dibromo-9,10-dimethoxyphenanthrene
SMILESCOc1c(OC)c2ccc(Br)cc2c2cc(Br)ccc12
InChIInChI=1S/C16H12Br2O2/c1-19-15-11-5-3-9(17)7-13(11)14-8-10(18)4-6-12(14)16(15)20-2/h3-8H,1-2H3
InChIKeyLNCCMRLFLYESPJ-UHFFFAOYSA-N
XLogP5.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.08
LogP ≤ 55.54
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 3,6-dibromo-9,10-dimethoxyphenanthrene?
The IUPAC name of 3,6-dibromo-9,10-dimethoxyphenanthrene (CID 87514725) is 3,6-dibromo-9,10-dimethoxyphenanthrene.
What is the SMILES notation for 3,6-dibromo-9,10-dimethoxyphenanthrene?
The canonical SMILES for 3,6-dibromo-9,10-dimethoxyphenanthrene is COc1c(OC)c2ccc(Br)cc2c2cc(Br)ccc12.
What is the InChIKey of 3,6-dibromo-9,10-dimethoxyphenanthrene?
The InChIKey is LNCCMRLFLYESPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O2/c1-19-15-11-5-3-9(17)7-13(11)14-8-10(18)4-6-12(14)16(15)20-2/h3-8H,1-2H3.
What are the key properties of 3,6-dibromo-9,10-dimethoxyphenanthrene?
3,6-dibromo-9,10-dimethoxyphenanthrene has a molecular weight of 396.08 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9,10-dimethoxyphenanthrene is sourced from PubChem (CID 87514725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).