[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate

C40H30FNO9S4 — CID 144534398

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 144534398) has the molecular formula C40H30FNO9S4 and a molecular weight of 815.94 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

• Compound Name: [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
• PubChem CID: 144534398
• Molecular Formula: C40H30FNO9S4
• Molecular Weight: 815.94 g/mol
• Exact Mass: 815.08
• IUPAC Name: [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
• SMILES: CSc1ccc(/C=C2/C(C)=C(CC(=O)Oc3ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc4ccc(-c5cc(=S)ss5)cc4)c3)c3cc(F)ccc32)cc1
• InChI: InChI=1S/C40H30FNO9S4/c1-23-31(18-24-5-13-29(53-2)14-6-24)30-15-9-26(41)19-33(30)32(23)21-38(44)49-28-12-16-35(51-37(43)4-3-17-48-42(46)47)34(20-28)40(45)50-27-10-7-25(8-11-27)36-22-39(52)55-54-36/h5-16,18-20,22H,3-4,17,21H2,1-2H3/b31-18-
• InChIKey: GHXADEPXVYMBJK-MNBJERMJSA-N
• XLogP: 10.50
• TPSA: 131.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.94
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate (CID 144534398) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate.

What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate is CSc1ccc(/C=C2/C(C)=C(CC(=O)Oc3ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc4ccc(-c5cc(=S)ss5)cc4)c3)c3cc(F)ccc32)cc1.

What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

The InChIKey is GHXADEPXVYMBJK-MNBJERMJSA-N. The full InChI is InChI=1S/C40H30FNO9S4/c1-23-31(18-24-5-13-29(53-2)14-6-24)30-15-9-26(41)19-33(30)32(23)21-38(44)49-28-12-16-35(51-37(43)4-3-17-48-42(46)47)34(20-28)40(45)50-27-10-7-25(8-11-27)36-22-39(52)55-54-36/h5-16,18-20,22H,3-4,17,21H2,1-2H3/b31-18-.

What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate?

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 815.94 g/mol, XLogP of 10.50, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 144534398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).