diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone

C44H40O4P2S2 — CID 146633194

IUPACdiphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
SMILESCc1cc(CSSCc2cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c(C)c2)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H40O4P2S2/c1-31-25-35(26-32(2)41(31)43(45)49(47,37-17-9-5-10-18-37)38-19-11-6-12-20-38)29-51-52-30-36-27-33(3)42(34(4)28-36)44(46)50(48,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-28H,29-30H2,1-4H3
InChIKeyNKGKWSKFIKSSAZ-UHFFFAOYSA-N
MW758.88 g/mol
LogP10.31
Rot. Bonds13

About diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone

diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone (PubChem CID 146633194) has the molecular formula C44H40O4P2S2 and a molecular weight of 758.88 g/mol. Its IUPAC name is diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone.

Molecular Properties

Compound Namediphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
PubChem CID146633194
Molecular FormulaC44H40O4P2S2
Molecular Weight758.88 g/mol
Exact Mass758.18
IUPAC Namediphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
SMILESCc1cc(CSSCc2cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c(C)c2)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H40O4P2S2/c1-31-25-35(26-32(2)41(31)43(45)49(47,37-17-9-5-10-18-37)38-19-11-6-12-20-38)29-51-52-30-36-27-33(3)42(34(4)28-36)44(46)50(48,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-28H,29-30H2,1-4H3
InChIKeyNKGKWSKFIKSSAZ-UHFFFAOYSA-N
XLogP10.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
CID 157152357
CID 157152357
[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate
CID 158535793
1-[bis(aziridin-1-yl)phosphoryl]aziridine;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
CID 22373905
[(4-fluorophenyl)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 155797932
bis(4-phenylphenyl)phosphoryl-(2,4,6-trimethylphenyl)methanone
CID 162462409
(3,5-diethyl-2,4,6-trimethylphenyl)-diphenylphosphorylmethanone
CID 142409152
(4-tert-butyl-2,6-dimethylphenyl)-[ethyl(phenyl)phosphoryl]methanone
CID 18513883
(2,4-dimethylfuran-3-yl)-diphenylphosphorylmethanone
CID 22639267
sodium phenyl-(2,4,6-trimethylbenzoyl)phosphinate
CID 23690966
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038

Frequently Asked Questions

What is the IUPAC name of diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone?
The IUPAC name of diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone (CID 146633194) is diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone.
What is the SMILES notation for diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone?
The canonical SMILES for diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone is Cc1cc(CSSCc2cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c(C)c2)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone?
The InChIKey is NKGKWSKFIKSSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O4P2S2/c1-31-25-35(26-32(2)41(31)43(45)49(47,37-17-9-5-10-18-37)38-19-11-6-12-20-38)29-51-52-30-36-27-33(3)42(34(4)28-36)44(46)50(48,39-21-13-7-14-22-39)40-23-15-8-16-24-40/h5-28H,29-30H2,1-4H3.
What are the key properties of diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone?
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone has a molecular weight of 758.88 g/mol, XLogP of 10.31, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone is sourced from PubChem (CID 146633194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).