9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione

C36H32N2O4S — CID 57342385

IUPAC9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione
SMILESCc1ccc(C(=O)C2C(c3ccccc3)C3(C(=O)NC(=S)NC3=O)C(c3ccccc3)CC2(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H32N2O4S/c1-22-13-17-26(18-14-22)31(39)30-29(25-11-7-4-8-12-25)36(32(40)37-34(43)38-33(36)41)28(24-9-5-3-6-10-24)21-35(30,42)27-19-15-23(2)16-20-27/h3-20,28-30,42H,21H2,1-2H3,(H2,37,38,40,41,43)
InChIKeyPLDYSOZXSKUHNS-UHFFFAOYSA-N
MW588.73 g/mol
LogP5.48
Rot. Bonds5

About 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione

9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione (PubChem CID 57342385) has the molecular formula C36H32N2O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione
PubChem CID57342385
Molecular FormulaC36H32N2O4S
Molecular Weight588.73 g/mol
Exact Mass588.21
IUPAC Name9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione
SMILESCc1ccc(C(=O)C2C(c3ccccc3)C3(C(=O)NC(=S)NC3=O)C(c3ccccc3)CC2(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H32N2O4S/c1-22-13-17-26(18-14-22)31(39)30-29(25-11-7-4-8-12-25)36(32(40)37-34(43)38-33(36)41)28(24-9-5-3-6-10-24)21-35(30,42)27-19-15-23(2)16-20-27/h3-20,28-30,42H,21H2,1-2H3,(H2,37,38,40,41,43)
InChIKeyPLDYSOZXSKUHNS-UHFFFAOYSA-N
XLogP5.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608
(2S,3R,4R,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 100884599
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
(2S,3R,4S,6R)-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
CID 139086712
methyl (7S,10R,11R)-11-(4-methylphenyl)-1,5,9,9-tetraoxo-7-phenyl-3-sulfanylidene-9λ6-thia-2,4-diazaspiro[5.5]undecane-10-carboxylate
CID 24829194
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
(2S,3R,4R,6S)-3-benzoyl-2,6-bis(4-fluorophenyl)-4-hydroxy-4-phenylcyclohexane-1,1-dicarbonitrile
CID 95167400
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
CID 21142478
[(1S,2R,4S,5R)-4,5-bis(4-chlorophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 11827032
[(4R,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 98422024

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione (CID 57342385) is 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione is Cc1ccc(C(=O)C2C(c3ccccc3)C3(C(=O)NC(=S)NC3=O)C(c3ccccc3)CC2(O)c2ccc(C)cc2)cc1.
What is the InChIKey of 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione?
The InChIKey is PLDYSOZXSKUHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4S/c1-22-13-17-26(18-14-22)31(39)30-29(25-11-7-4-8-12-25)36(32(40)37-34(43)38-33(36)41)28(24-9-5-3-6-10-24)21-35(30,42)27-19-15-23(2)16-20-27/h3-20,28-30,42H,21H2,1-2H3,(H2,37,38,40,41,43).
What are the key properties of 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione?
9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione has a molecular weight of 588.73 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-(4-methylbenzoyl)-9-(4-methylphenyl)-7,11-diphenyl-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 57342385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).