(2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone

C38H30BBrO4 — CID 158910738

IUPAC(2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1)c1ccccc1-c1ccccc1.O=C(c1ccccc1)c1ccccc1Br.OB(O)c1ccccc1
InChIInChI=1S/C19H14O.C13H9BrO.C6H7BO2/c20-19(16-11-5-2-6-12-16)18-14-8-7-13-17(18)15-9-3-1-4-10-15;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;8-7(9)6-4-2-1-3-5-6/h1-14H;1-9H;1-5,8-9H
InChIKeyJGPNENGGPKJGCG-UHFFFAOYSA-N
MW641.37 g/mol
LogP7.63
Rot. Bonds6

About (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone

(2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone (PubChem CID 158910738) has the molecular formula C38H30BBrO4 and a molecular weight of 641.37 g/mol. Its IUPAC name is (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone
PubChem CID158910738
Molecular FormulaC38H30BBrO4
Molecular Weight641.37 g/mol
Exact Mass640.14
IUPAC Name(2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1)c1ccccc1-c1ccccc1.O=C(c1ccccc1)c1ccccc1Br.OB(O)c1ccccc1
InChIInChI=1S/C19H14O.C13H9BrO.C6H7BO2/c20-19(16-11-5-2-6-12-16)18-14-8-7-13-17(18)15-9-3-1-4-10-15;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;8-7(9)6-4-2-1-3-5-6/h1-14H;1-9H;1-5,8-9H
InChIKeyJGPNENGGPKJGCG-UHFFFAOYSA-N
XLogP7.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.37
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

phenyl-[2-(2-phenylbenzoyl)phenyl]methanone
CID 141429590
phenyl-[2-(2-phenylphenyl)phenyl]methanone;sulfane
CID 174608573
bis[4-(2-bromobenzoyl)phenyl]methanone
CID 22494547
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819
[2-[5-(2-benzoylphenyl)-4,8-dibromonaphthalen-1-yl]phenyl]-phenylmethanone
CID 166012594
2-benzoyl-6-phenylbenzoic acid
CID 174388121
phenyl-(3-phenyl-2-sulfanylphenyl)methanone
CID 175169753
(3-aminophenyl)-(2-phenylphenyl)methanone
CID 159233114
[2-(3-chlorophenyl)phenyl]-phenylmethanone
CID 174644263
[6-(2-bromobenzoyl)naphthalen-2-yl]-(2-bromophenyl)methanone
CID 139602741
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
[2-methoxy-3-(4-methoxyphenyl)phenyl]-phenylmethanone
CID 154019632

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone?
The IUPAC name of (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone (CID 158910738) is (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone.
What is the SMILES notation for (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone?
The canonical SMILES for (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone is O=C(c1ccccc1)c1ccccc1-c1ccccc1.O=C(c1ccccc1)c1ccccc1Br.OB(O)c1ccccc1.
What is the InChIKey of (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone?
The InChIKey is JGPNENGGPKJGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O.C13H9BrO.C6H7BO2/c20-19(16-11-5-2-6-12-16)18-14-8-7-13-17(18)15-9-3-1-4-10-15;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;8-7(9)6-4-2-1-3-5-6/h1-14H;1-9H;1-5,8-9H.
What are the key properties of (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone?
(2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone has a molecular weight of 641.37 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-phenylmethanone;phenylboronic acid;phenyl-(2-phenylphenyl)methanone is sourced from PubChem (CID 158910738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).