[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate

C117H103F3N4O35P6S15 — CID 161461096

About [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate

[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate (PubChem CID 161461096) has the molecular formula C117H103F3N4O35P6S15 and a molecular weight of 2848.95 g/mol. Its IUPAC name is [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate.

Molecular Properties

• Compound Name: [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate
• PubChem CID: 161461096
• Molecular Formula: C117H103F3N4O35P6S15
• Molecular Weight: 2848.95 g/mol
• Exact Mass: 2846.06
• IUPAC Name: [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate
• SMILES: CC1=C(CC(=O)OC(COC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.CC1=C(CC(=O)OC(COC(=O)CCCO[N+](=O)[O-])C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.CC1=C(CC(=O)OC(COCCCCO[N+](=O)[O-])C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C39H33FN2O14P2S5.C39H34FNO11P2S5.C39H36FNO10P2S5/c1-23-33(17-24-3-14-31(15-4-24)63(2)51)32-16-5-25(40)18-35(32)34(23)20-38(45)55-36(22-52-37(44)19-28(56-42(49)50)21-53-41(47)48)39(46)54-27-8-12-30(13-9-27)58(60)61-57(59,62-58)29-10-6-26(43)7-11-29;1-24-33(20-25-5-16-31(17-6-25)59(2)48)32-18-7-26(40)21-35(32)34(24)22-38(44)52-36(23-49-37(43)4-3-19-50-41(46)47)39(45)51-28-10-14-30(15-11-28)54(56)57-53(55,58-54)29-12-8-27(42)9-13-29;1-25-34(21-26-5-16-32(17-6-26)58(2)47)33-18-7-27(40)22-36(33)35(25)23-38(43)51-37(24-48-19-3-4-20-49-41(45)46)39(44)50-29-10-14-31(15-11-29)53(55)56-52(54,57-53)30-12-8-28(42)9-13-30/h3-18,28,36,43H,19-22H2,1-2H3;5-18,20-21,36,42H,3-4,19,22-23H2,1-2H3;5-18,21-22,37,42H,3-4,19-20,23-24H2,1-2H3/b33-17-;33-20-;34-21-
• InChIKey: WBUZASIWDJDEPZ-YMNPYVMYSA-N
• XLogP: 23.92
• TPSA: 541.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 47
• Rotatable Bonds: 51
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2848.95
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate?

The IUPAC name of [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate (CID 161461096) is [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate.

What is the SMILES notation for [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate?

The canonical SMILES for [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate is CC1=C(CC(=O)OC(COC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.CC1=C(CC(=O)OC(COC(=O)CCCO[N+](=O)[O-])C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.CC1=C(CC(=O)OC(COCCCCO[N+](=O)[O-])C(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.

What is the InChIKey of [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate?

The InChIKey is WBUZASIWDJDEPZ-YMNPYVMYSA-N. The full InChI is InChI=1S/C39H33FN2O14P2S5.C39H34FNO11P2S5.C39H36FNO10P2S5/c1-23-33(17-24-3-14-31(15-4-24)63(2)51)32-16-5-25(40)18-35(32)34(23)20-38(45)55-36(22-52-37(44)19-28(56-42(49)50)21-53-41(47)48)39(46)54-27-8-12-30(13-9-27)58(60)61-57(59,62-58)29-10-6-26(43)7-11-29;1-24-33(20-25-5-16-31(17-6-25)59(2)48)32-18-7-26(40)21-35(32)34(24)22-38(44)52-36(23-49-37(43)4-3-19-50-41(46)47)39(45)51-28-10-14-30(15-11-28)54(56)57-53(55,58-54)29-12-8-27(42)9-13-29;1-25-34(21-26-5-16-32(17-6-26)58(2)47)33-18-7-27(40)22-36(33)35(25)23-38(43)51-37(24-48-19-3-4-20-49-41(45)46)39(44)50-29-10-14-31(15-11-29)53(55)56-52(54,57-53)30-12-8-28(42)9-13-30/h3-18,28,36,43H,19-22H2,1-2H3;5-18,20-21,36,42H,3-4,19,22-23H2,1-2H3;5-18,21-22,37,42H,3-4,19-20,23-24H2,1-2H3/b33-17-;33-20-;34-21-.

What are the key properties of [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate?

[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate has a molecular weight of 2848.95 g/mol, XLogP of 23.92, 51 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 3,4-dinitrooxybutanoate;[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenoxy]-3-oxopropyl] 4-nitrooxybutanoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3-(4-nitrooxybutoxy)propanoate is sourced from PubChem (CID 161461096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).