tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate

C174H220Cl4F5IN2Na4O35P2 — CID 162030900

About tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate

tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate (PubChem CID 162030900) has the molecular formula C174H220Cl4F5IN2Na4O35P2 and a molecular weight of 3417.27 g/mol. Its IUPAC name is tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate.

Molecular Properties

• Compound Name: tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate
• PubChem CID: 162030900
• Molecular Formula: C174H220Cl4F5IN2Na4O35P2
• Molecular Weight: 3417.27 g/mol
• Exact Mass: 3413.23
• IUPAC Name: tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate
• SMILES: CC(C)(F)CCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(O)c1.CC(C)(F)CCOC1(c2cccc(O)c2)OOC12C1CC3CC(C1)CC2C3.CC(C)(F)CCOC1(c2cccc(OP(=O)(OCCC#N)OCCC#N)c2)OOC12C1CC3CC(C1)CC2C3.CC(C)F.COC(=C1C2CC3CC(C2)CC1C3)c1cccc(O)c1.COC(=O)c1cccc(O)c1.ClCCl.O=C([O-])C(F)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].O=C1C2CC3CC(C2)CC1C3.OCCCl.Oc1cccc(C(OCCCl)=C2C3CC4CC(C3)CC2C4)c1.Oc1cccc(C(OCCI)=C2C3CC4CC(C3)CC2C4)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H36FN2O7P.C22H26FO11P.C22H29FO4.C22H29FO2.C19H23ClO2.C19H23IO2.C18H22O2.C10H14O.C8H8O3.C3H7F.C2H5ClO.CH2Cl2.4Na/c1-26(2,29)8-13-33-28(27(37-38-28)23-15-20-14-21(17-23)18-24(27)16-20)22-6-3-7-25(19-22)36-39(32,34-11-4-9-30)35-12-5-10-31;23-20(18(24)25,19(26)27)4-5-31-22(14-2-1-3-17(11-14)32-35(28,29)30)21(33-34-22)15-7-12-6-13(9-15)10-16(21)8-12;1-20(2,23)6-7-25-22(16-4-3-5-19(24)13-16)21(26-27-22)17-9-14-8-15(11-17)12-18(21)10-14;1-22(2,23)6-7-25-21(16-4-3-5-19(24)13-16)20-17-9-14-8-15(11-17)12-18(20)10-14;2*20-4-5-22-19(14-2-1-3-17(21)11-14)18-15-7-12-6-13(9-15)10-16(18)8-12;1-20-18(13-3-2-4-16(19)10-13)17-14-6-11-5-12(8-14)9-15(17)7-11;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-11-8(10)6-3-2-4-7(9)5-6;1-3(2)4;3-1-2-4;2-1-3;;;;/h3,6-7,19-21,23-24H,4-5,8,11-18H2,1-2H3;1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);3-5,13-15,17-18,24H,6-12H2,1-2H3;3-5,13-15,17-18,24H,6-12H2,1-2H3;2*1-3,11-13,15-16,21H,4-10H2;2-4,10-12,14-15,19H,5-9H2,1H3;6-9H,1-5H2;2-5,9H,1H3;3H,1-2H3;4H,1-2H2;1H2;;;;/q;;;;;;;;;;;;4*+1/p-4/b;;;21-20-;2*19-18-;18-17-
• InChIKey: YVZYZGZWBOJLEM-GYIDGITISA-J
• XLogP: 24.13
• TPSA: 549.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3417.27
LogP ≤ 5	24.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate?

The IUPAC name of tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate (CID 162030900) is tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate.

What is the SMILES notation for tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate?

The canonical SMILES for tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate is CC(C)(F)CCOC(=C1C2CC3CC(C2)CC1C3)c1cccc(O)c1.CC(C)(F)CCOC1(c2cccc(O)c2)OOC12C1CC3CC(C1)CC2C3.CC(C)(F)CCOC1(c2cccc(OP(=O)(OCCC#N)OCCC#N)c2)OOC12C1CC3CC(C1)CC2C3.CC(C)F.COC(=C1C2CC3CC(C2)CC1C3)c1cccc(O)c1.COC(=O)c1cccc(O)c1.ClCCl.O=C([O-])C(F)(CCOC1(c2cccc(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3)C(=O)[O-].O=C1C2CC3CC(C2)CC1C3.OCCCl.Oc1cccc(C(OCCCl)=C2C3CC4CC(C3)CC2C4)c1.Oc1cccc(C(OCCI)=C2C3CC4CC(C3)CC2C4)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate?

The InChIKey is YVZYZGZWBOJLEM-GYIDGITISA-J. The full InChI is InChI=1S/C28H36FN2O7P.C22H26FO11P.C22H29FO4.C22H29FO2.C19H23ClO2.C19H23IO2.C18H22O2.C10H14O.C8H8O3.C3H7F.C2H5ClO.CH2Cl2.4Na/c1-26(2,29)8-13-33-28(27(37-38-28)23-15-20-14-21(17-23)18-24(27)16-20)22-6-3-7-25(19-22)36-39(32,34-11-4-9-30)35-12-5-10-31;23-20(18(24)25,19(26)27)4-5-31-22(14-2-1-3-17(11-14)32-35(28,29)30)21(33-34-22)15-7-12-6-13(9-15)10-16(21)8-12;1-20(2,23)6-7-25-22(16-4-3-5-19(24)13-16)21(26-27-22)17-9-14-8-15(11-17)12-18(21)10-14;1-22(2,23)6-7-25-21(16-4-3-5-19(24)13-16)20-17-9-14-8-15(11-17)12-18(20)10-14;2*20-4-5-22-19(14-2-1-3-17(21)11-14)18-15-7-12-6-13(9-15)10-16(18)8-12;1-20-18(13-3-2-4-16(19)10-13)17-14-6-11-5-12(8-14)9-15(17)7-11;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-11-8(10)6-3-2-4-7(9)5-6;1-3(2)4;3-1-2-4;2-1-3;;;;/h3,6-7,19-21,23-24H,4-5,8,11-18H2,1-2H3;1-3,11-13,15-16H,4-10H2,(H,24,25)(H,26,27)(H2,28,29,30);3-5,13-15,17-18,24H,6-12H2,1-2H3;3-5,13-15,17-18,24H,6-12H2,1-2H3;2*1-3,11-13,15-16,21H,4-10H2;2-4,10-12,14-15,19H,5-9H2,1H3;6-9H,1-5H2;2-5,9H,1H3;3H,1-2H3;4H,1-2H2;1H2;;;;/q;;;;;;;;;;;;4*+1/p-4/b;;;21-20-;2*19-18-;18-17-;;;;;;;;;.

What are the key properties of tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate?

tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate has a molecular weight of 3417.27 g/mol, XLogP of 24.13, 44 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;adamantan-2-one;3-[2-adamantylidene(2-chloroethoxy)methyl]phenol;3-[2-adamantylidene-(3-fluoro-3-methylbutoxy)methyl]phenol;3-[2-adamantylidene(2-iodoethoxy)methyl]phenol;3-[2-adamantylidene(methoxy)methyl]phenol;bis(2-cyanoethyl) [3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate;2-chloroethanol;dichloromethane;3-[3'-(3-fluoro-3-methylbutoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenol;2-fluoro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate;2-fluoropropane;methyl 3-hydroxybenzoate is sourced from PubChem (CID 162030900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).