[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate

C37H36N2O12P2S4 — CID 160862179

About [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate (PubChem CID 160862179) has the molecular formula C37H36N2O12P2S4 and a molecular weight of 890.91 g/mol. Its IUPAC name is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate
• PubChem CID: 160862179
• Molecular Formula: C37H36N2O12P2S4
• Molecular Weight: 890.91 g/mol
• Exact Mass: 890.06
• IUPAC Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate
• SMILES: CC(C)Cc1ccc(C(C)C(=O)Cc2ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc3ccc(P4(=S)SP(=S)(c5ccc(O)cc5)S4)cc3)c2)cc1
• InChI: InChI=1S/C37H36N2O12P2S4/c1-23(2)18-25-4-7-27(8-5-25)24(3)34(41)20-26-6-17-35(50-36(42)21-30(51-39(46)47)22-48-38(44)45)33(19-26)37(43)49-29-11-15-32(16-12-29)53(55)56-52(54,57-53)31-13-9-28(40)10-14-31/h4-17,19,23-24,30,40H,18,20-22H2,1-3H3
• InChIKey: PJPFIINHYAZSHA-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 194.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.91
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate?

The IUPAC name of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate (CID 160862179) is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate.

What is the SMILES notation for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate?

The canonical SMILES for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate is CC(C)Cc1ccc(C(C)C(=O)Cc2ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc3ccc(P4(=S)SP(=S)(c5ccc(O)cc5)S4)cc3)c2)cc1.

What is the InChIKey of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate?

The InChIKey is PJPFIINHYAZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O12P2S4/c1-23(2)18-25-4-7-27(8-5-25)24(3)34(41)20-26-6-17-35(50-36(42)21-30(51-39(46)47)22-48-38(44)45)33(19-26)37(43)49-29-11-15-32(16-12-29)53(55)56-52(54,57-53)31-13-9-28(40)10-14-31/h4-17,19,23-24,30,40H,18,20-22H2,1-3H3.

What are the key properties of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate?

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate has a molecular weight of 890.91 g/mol, XLogP of 7.86, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-[3-[4-(2-methylpropyl)phenyl]-2-oxobutyl]benzoate is sourced from PubChem (CID 160862179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).