(3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium

C21H13Br2ClO3P+ — CID 70016709

IUPAC(3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium
SMILESCc1cccc(Cl)c1C(=O)[P+](=O)c1c(Br)ccc(C(=O)c2ccccc2)c1Br
InChIInChI=1S/C21H13Br2ClO3P/c1-12-6-5-9-16(24)17(12)21(26)28(27)20-15(22)11-10-14(18(20)23)19(25)13-7-3-2-4-8-13/h2-11H,1H3/q+1
InChIKeyMBYOTPVTNSDEGH-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.70
Rot. Bonds5

About (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium

(3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium (PubChem CID 70016709) has the molecular formula C21H13Br2ClO3P+ and a molecular weight of 539.57 g/mol. Its IUPAC name is (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium.

Molecular Properties

Compound Name(3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium
PubChem CID70016709
Molecular FormulaC21H13Br2ClO3P+
Molecular Weight539.57 g/mol
Exact Mass536.87
IUPAC Name(3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium
SMILESCc1cccc(Cl)c1C(=O)[P+](=O)c1c(Br)ccc(C(=O)c2ccccc2)c1Br
InChIInChI=1S/C21H13Br2ClO3P/c1-12-6-5-9-16(24)17(12)21(26)28(27)20-15(22)11-10-14(18(20)23)19(25)13-7-3-2-4-8-13/h2-11H,1H3/q+1
InChIKeyMBYOTPVTNSDEGH-UHFFFAOYSA-N
XLogP6.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methoxybenzoyl)-oxophosphanium
CID 70014800
(3-benzoyl-2,6-dimethylphenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium
CID 70017070
(2,6-dimethylbenzoyl)-oxo-phenylphosphanium
CID 67176585
(2,6-dichlorobenzoyl)-oxo-[2-(2,3,4,5,6-pentamethylbenzoyl)phenyl]phosphanium
CID 173245773
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
(2-chloro-6-methylbenzoyl)-oxo-(7-phenylheptyl)phosphanium
CID 70016775
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
(2,6-dibromobenzoyl)-(2,6-dichlorobenzoyl)-oxophosphanium
CID 18515171
(2-bromo-3-methylphenyl)-(3-methylphenyl)methanone
CID 107984414
[4-bromo-2-chloro-3-(ethylamino)phenyl]-phenylmethanone
CID 67860624
[4-(2,6-dimethylbenzoyl)-2,3,6-trimethylbenzoyl]-oxo-phenylphosphanium
CID 174384218
1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one
CID 70619819

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium?
The IUPAC name of (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium (CID 70016709) is (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium.
What is the SMILES notation for (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium?
The canonical SMILES for (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium is Cc1cccc(Cl)c1C(=O)[P+](=O)c1c(Br)ccc(C(=O)c2ccccc2)c1Br.
What is the InChIKey of (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium?
The InChIKey is MBYOTPVTNSDEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2ClO3P/c1-12-6-5-9-16(24)17(12)21(26)28(27)20-15(22)11-10-14(18(20)23)19(25)13-7-3-2-4-8-13/h2-11H,1H3/q+1.
What are the key properties of (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium?
(3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium has a molecular weight of 539.57 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-2,6-dibromophenyl)-(2-chloro-6-methylbenzoyl)-oxophosphanium is sourced from PubChem (CID 70016709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).