[[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone

C32H29NO4P2S2 — CID 88546872

IUPAC[[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)P(=S)(NP(=S)(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29NO4P2S2/c1-21-5-13-25(14-6-21)29(34)38(40,30(35)26-15-7-22(2)8-16-26)33-39(41,31(36)27-17-9-23(3)10-18-27)32(37)28-19-11-24(4)12-20-28/h5-20H,1-4H3,(H,33,40,41)
InChIKeyLHAMZIQOGHCWIE-UHFFFAOYSA-N
MW617.67 g/mol
LogP7.96
Rot. Bonds10

About [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone

[[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone (PubChem CID 88546872) has the molecular formula C32H29NO4P2S2 and a molecular weight of 617.67 g/mol. Its IUPAC name is [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone
PubChem CID88546872
Molecular FormulaC32H29NO4P2S2
Molecular Weight617.67 g/mol
Exact Mass617.10
IUPAC Name[[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)P(=S)(NP(=S)(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29NO4P2S2/c1-21-5-13-25(14-6-21)29(34)38(40,30(35)26-15-7-22(2)8-16-26)33-39(41,31(36)27-17-9-23(3)10-18-27)32(37)28-19-11-24(4)12-20-28/h5-20H,1-4H3,(H,33,40,41)
InChIKeyLHAMZIQOGHCWIE-UHFFFAOYSA-N
XLogP7.96
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
bis(4-methylphenyl)phosphoryl-(4-methylphenyl)methanone
CID 154663446
carbonic acid;1,4-xylene
CID 89415214
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
(4-methylbenzoyl)carbamic acid
CID 89120559
acetic acid;4-methylbenzoic acid
CID 68925030
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
copper(1+);4-methylthiobenzate
CID 13131237
[4-(4-methylbenzenecarbothioyl)phenyl]-phenylmethanone
CID 151070047

Frequently Asked Questions

What is the IUPAC name of [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone?
The IUPAC name of [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone (CID 88546872) is [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone?
The canonical SMILES for [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)P(=S)(NP(=S)(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone?
The InChIKey is LHAMZIQOGHCWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4P2S2/c1-21-5-13-25(14-6-21)29(34)38(40,30(35)26-15-7-22(2)8-16-26)33-39(41,31(36)27-17-9-23(3)10-18-27)32(37)28-19-11-24(4)12-20-28/h5-20H,1-4H3,(H,33,40,41).
What are the key properties of [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone?
[[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone has a molecular weight of 617.67 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 88546872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).