(3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone

C27H17BrO — CID 87092225

IUPAC(3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H17BrO/c28-22-8-5-7-21(16-22)27(29)19-14-12-18(13-15-19)26-17-20-6-1-2-9-23(20)24-10-3-4-11-25(24)26/h1-17H
InChIKeyXVGAXROWNNJDHP-UHFFFAOYSA-N
MW437.34 g/mol
LogP7.65
Rot. Bonds3

About (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone

(3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone (PubChem CID 87092225) has the molecular formula C27H17BrO and a molecular weight of 437.34 g/mol. Its IUPAC name is (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone
PubChem CID87092225
Molecular FormulaC27H17BrO
Molecular Weight437.34 g/mol
Exact Mass436.05
IUPAC Name(3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H17BrO/c28-22-8-5-7-21(16-22)27(29)19-14-12-18(13-15-19)26-17-20-6-1-2-9-23(20)24-10-3-4-11-25(24)26/h1-17H
InChIKeyXVGAXROWNNJDHP-UHFFFAOYSA-N
XLogP7.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone?
The IUPAC name of (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone (CID 87092225) is (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone.
What is the SMILES notation for (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone?
The canonical SMILES for (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone is O=C(c1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone?
The InChIKey is XVGAXROWNNJDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrO/c28-22-8-5-7-21(16-22)27(29)19-14-12-18(13-15-19)26-17-20-6-1-2-9-23(20)24-10-3-4-11-25(24)26/h1-17H.
What are the key properties of (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone?
(3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone has a molecular weight of 437.34 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(4-phenanthren-9-ylphenyl)methanone is sourced from PubChem (CID 87092225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).