bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper

C48H45BrCu2N4O5 — CID 159712818

IUPACbromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper
SMILESBrc1ccccc1.Cc1ccc(=O)[nH]c1.Cc1ccc(=O)n(-c2ccccc2)c1.Cc1ccc(=O)n(-c2ccccc2)c1.Cc1ccc(=O)n(-c2ccccc2)c1.O=[Cu].[Cu]
InChIInChI=1S/3C12H11NO.C6H5Br.C6H7NO.2Cu.O/c3*1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;1-5-2-3-6(8)7-4-5;;;/h3*2-9H,1H3;1-5H;2-4H,1H3,(H,7,8);;;
InChIKeyZCPVVWDDMCFTIT-UHFFFAOYSA-N
MW964.91 g/mol
LogP9.45
Rot. Bonds3

About bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper

bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper (PubChem CID 159712818) has the molecular formula C48H45BrCu2N4O5 and a molecular weight of 964.91 g/mol. Its IUPAC name is bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper.

Molecular Properties

Compound Namebromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper
PubChem CID159712818
Molecular FormulaC48H45BrCu2N4O5
Molecular Weight964.91 g/mol
Exact Mass962.12
IUPAC Namebromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper
SMILESBrc1ccccc1.Cc1ccc(=O)[nH]c1.Cc1ccc(=O)n(-c2ccccc2)c1.Cc1ccc(=O)n(-c2ccccc2)c1.Cc1ccc(=O)n(-c2ccccc2)c1.O=[Cu].[Cu]
InChIInChI=1S/3C12H11NO.C6H5Br.C6H7NO.2Cu.O/c3*1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;1-5-2-3-6(8)7-4-5;;;/h3*2-9H,1H3;1-5H;2-4H,1H3,(H,7,8);;;
InChIKeyZCPVVWDDMCFTIT-UHFFFAOYSA-N
XLogP9.45
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.91
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper?
The IUPAC name of bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper (CID 159712818) is bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper.
What is the SMILES notation for bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper?
The canonical SMILES for bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper is Brc1ccccc1.Cc1ccc(=O)[nH]c1.Cc1ccc(=O)n(-c2ccccc2)c1.Cc1ccc(=O)n(-c2ccccc2)c1.Cc1ccc(=O)n(-c2ccccc2)c1.O=[Cu].[Cu].
What is the InChIKey of bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper?
The InChIKey is ZCPVVWDDMCFTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H11NO.C6H5Br.C6H7NO.2Cu.O/c3*1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;1-5-2-3-6(8)7-4-5;;;/h3*2-9H,1H3;1-5H;2-4H,1H3,(H,7,8);;;.
What are the key properties of bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper?
bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper has a molecular weight of 964.91 g/mol, XLogP of 9.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;copper;tris(5-methyl-1-phenylpyridin-2-one);5-methyl-1H-pyridin-2-one;oxocopper is sourced from PubChem (CID 159712818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).