[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate

C43H35FN2O10P2S5 — CID 146199488

About [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 146199488) has the molecular formula C43H35FN2O10P2S5 and a molecular weight of 981.04 g/mol. Its IUPAC name is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate
• PubChem CID: 146199488
• Molecular Formula: C43H35FN2O10P2S5
• Molecular Weight: 981.04 g/mol
• Exact Mass: 980.04
• IUPAC Name: [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate
• SMILES: CC1=C(CC(=O)Nc2ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc3ccc(P4(=S)SP(=S)(c5ccc(O)cc5)S4)cc3)c2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C43H35FN2O10P2S5/c1-26-36(22-27-5-17-34(18-6-27)63(2)53)35-19-7-28(44)23-38(35)37(26)25-41(48)45-29-8-20-40(56-42(49)4-3-21-54-46(51)52)39(24-29)43(50)55-31-11-15-33(16-12-31)58(60)61-57(59,62-58)32-13-9-30(47)10-14-32/h5-20,22-24,47H,3-4,21,25H2,1-2H3,(H,45,48)/b36-22-
• InChIKey: VFKQWJLUCHDAGZ-ICUTVXMZSA-N
• XLogP: 9.79
• TPSA: 171.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.04
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': '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] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate?

The IUPAC name of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate (CID 146199488) is [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate.

What is the SMILES notation for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate?

The canonical SMILES for [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate is CC1=C(CC(=O)Nc2ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc3ccc(P4(=S)SP(=S)(c5ccc(O)cc5)S4)cc3)c2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.

What is the InChIKey of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate?

The InChIKey is VFKQWJLUCHDAGZ-ICUTVXMZSA-N. The full InChI is InChI=1S/C43H35FN2O10P2S5/c1-26-36(22-27-5-17-34(18-6-27)63(2)53)35-19-7-28(44)23-38(35)37(26)25-41(48)45-29-8-20-40(56-42(49)4-3-21-54-46(51)52)39(24-29)43(50)55-31-11-15-33(16-12-31)58(60)61-57(59,62-58)32-13-9-30(47)10-14-32/h5-20,22-24,47H,3-4,21,25H2,1-2H3,(H,45,48)/b36-22-.

What are the key properties of [4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate?

[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 981.04 g/mol, XLogP of 9.79, 15 rotatable bonds, 2 hydrogen bond donors, and 14 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] 5-[[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 146199488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).