adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

C122H147F6O8S3+3 — CID 157356007

IUPACadamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.COC(=O)C(C)(F)F.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.O=C1C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C26H31S.C21H26F2O2.C18H15S.C13H16F2O3.C10H14O.C4H6F2O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-4(5,6)3(7)8-2/h10-21H,1-9H3;7-19H,1-6H3;3-6,15-16H,7-13H2,1-2H3;1-15H;7-9H,2-6H2,1H3;6-9H,1-5H2;1-2H3/q2*+1;;+1;;;
InChIKeyBIBYENOZDMNBAD-UHFFFAOYSA-N
MW1951.70 g/mol
LogP31.02
Rot. Bonds16

About adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium

adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (PubChem CID 157356007) has the molecular formula C122H147F6O8S3+3 and a molecular weight of 1951.70 g/mol. Its IUPAC name is adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Nameadamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
PubChem CID157356007
Molecular FormulaC122H147F6O8S3+3
Molecular Weight1951.70 g/mol
Exact Mass1950.01
IUPAC Nameadamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.COC(=O)C(C)(F)F.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.O=C1C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C26H31S.C21H26F2O2.C18H15S.C13H16F2O3.C10H14O.C4H6F2O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-4(5,6)3(7)8-2/h10-21H,1-9H3;7-19H,1-6H3;3-6,15-16H,7-13H2,1-2H3;1-15H;7-9H,2-6H2,1H3;6-9H,1-5H2;1-2H3/q2*+1;;+1;;;
InChIKeyBIBYENOZDMNBAD-UHFFFAOYSA-N
XLogP31.02
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001951.70
LogP ≤ 531.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium (CID 157356007) is adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.COC(=O)C(C)(F)F.Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)cc1.O=C1C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is BIBYENOZDMNBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39S.C26H31S.C21H26F2O2.C18H15S.C13H16F2O3.C10H14O.C4H6F2O2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;1-14-3-5-17(6-4-14)21-10-15-7-16(11-21)9-20(8-15,12-21)13-25-18(24)19(2,22)23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-4(5,6)3(7)8-2/h10-21H,1-9H3;7-19H,1-6H3;3-6,15-16H,7-13H2,1-2H3;1-15H;7-9H,2-6H2,1H3;6-9H,1-5H2;1-2H3/q2*+1;;+1;;;.
What are the key properties of adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium?
adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 1951.70 g/mol, XLogP of 31.02, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 157356007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).