3-(3-bromophenyl)phenanthrene

C20H13Br — CID 58194169

IUPAC3-(3-bromophenyl)phenanthrene
SMILESBrc1cccc(-c2ccc3ccc4ccccc4c3c2)c1
InChIInChI=1S/C20H13Br/c21-18-6-3-5-16(12-18)17-11-10-15-9-8-14-4-1-2-7-19(14)20(15)13-17/h1-13H
InChIKeyKYSRSEHFLTYWQI-UHFFFAOYSA-N
MW333.23 g/mol
LogP6.42
Rot. Bonds1

About 3-(3-bromophenyl)phenanthrene

3-(3-bromophenyl)phenanthrene (PubChem CID 58194169) has the molecular formula C20H13Br and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-(3-bromophenyl)phenanthrene.

Molecular Properties

Compound Name3-(3-bromophenyl)phenanthrene
PubChem CID58194169
Molecular FormulaC20H13Br
Molecular Weight333.23 g/mol
Exact Mass332.02
IUPAC Name3-(3-bromophenyl)phenanthrene
SMILESBrc1cccc(-c2ccc3ccc4ccccc4c3c2)c1
InChIInChI=1S/C20H13Br/c21-18-6-3-5-16(12-18)17-11-10-15-9-8-14-4-1-2-7-19(14)20(15)13-17/h1-13H
InChIKeyKYSRSEHFLTYWQI-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.23
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(3-bromophenyl)phenanthrene?
The IUPAC name of 3-(3-bromophenyl)phenanthrene (CID 58194169) is 3-(3-bromophenyl)phenanthrene.
What is the SMILES notation for 3-(3-bromophenyl)phenanthrene?
The canonical SMILES for 3-(3-bromophenyl)phenanthrene is Brc1cccc(-c2ccc3ccc4ccccc4c3c2)c1.
What is the InChIKey of 3-(3-bromophenyl)phenanthrene?
The InChIKey is KYSRSEHFLTYWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br/c21-18-6-3-5-16(12-18)17-11-10-15-9-8-14-4-1-2-7-19(14)20(15)13-17/h1-13H.
What are the key properties of 3-(3-bromophenyl)phenanthrene?
3-(3-bromophenyl)phenanthrene has a molecular weight of 333.23 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)phenanthrene is sourced from PubChem (CID 58194169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).