bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin

C46H38N4O4Sn — CID 50897176

IUPACbis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1.c1ccc([Sn]c2ccccc2)cc1
InChIInChI=1S/2C17H14N2O2.2C6H5.Sn/c2*1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;2*1-2-4-6-5-3-1;/h2*2-11,18H,1H3;2*1-5H;
InChIKeyQFWXKFZLZOSNFJ-UHFFFAOYSA-N
MW829.55 g/mol
LogP6.75
Rot. Bonds8

About bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin

bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin (PubChem CID 50897176) has the molecular formula C46H38N4O4Sn and a molecular weight of 829.55 g/mol. Its IUPAC name is bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin.

Molecular Properties

Compound Namebis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
PubChem CID50897176
Molecular FormulaC46H38N4O4Sn
Molecular Weight829.55 g/mol
Exact Mass830.19
IUPAC Namebis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1.c1ccc([Sn]c2ccccc2)cc1
InChIInChI=1S/2C17H14N2O2.2C6H5.Sn/c2*1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;2*1-2-4-6-5-3-1;/h2*2-11,18H,1H3;2*1-5H;
InChIKeyQFWXKFZLZOSNFJ-UHFFFAOYSA-N
XLogP6.75
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.55
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
4-benzoyl-2,5-diphenyl-1H-pyrazol-3-one
CID 12053553
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
N-(4-fluorophenyl)-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
CID 2325093
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170
4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521
2-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]hydrazinyl]benzoic acid
CID 135921649

Frequently Asked Questions

What is the IUPAC name of bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin?
The IUPAC name of bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin (CID 50897176) is bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin.
What is the SMILES notation for bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin?
The canonical SMILES for bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin is Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1.Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1.c1ccc([Sn]c2ccccc2)cc1.
What is the InChIKey of bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin?
The InChIKey is QFWXKFZLZOSNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14N2O2.2C6H5.Sn/c2*1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;2*1-2-4-6-5-3-1;/h2*2-11,18H,1H3;2*1-5H;.
What are the key properties of bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin?
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin has a molecular weight of 829.55 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin is sourced from PubChem (CID 50897176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).