adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium

C65H54O2S — CID 157246543

IUPACadamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium
SMILESO=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-c2cc(-c3ccccc3)c([S+](c3ccccc3)c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C54H39S.C11H16O2/c1-8-22-40(23-9-1)46-36-49(42-26-12-3-13-27-42)53(50(37-46)43-28-14-4-15-29-43)55(48-34-20-7-21-35-48)54-51(44-30-16-5-17-31-44)38-47(41-24-10-2-11-25-41)39-52(54)45-32-18-6-19-33-45;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h1-39H;7-9H,1-6H2,(H,12,13)/q+1;/p-1
InChIKeyAVVKPDFKNCJLLY-UHFFFAOYSA-M
MW899.21 g/mol
LogP15.74
Rot. Bonds10

About adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium

adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium (PubChem CID 157246543) has the molecular formula C65H54O2S and a molecular weight of 899.21 g/mol. Its IUPAC name is adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium.

Molecular Properties

Compound Nameadamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium
PubChem CID157246543
Molecular FormulaC65H54O2S
Molecular Weight899.21 g/mol
Exact Mass898.38
IUPAC Nameadamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium
SMILESO=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-c2cc(-c3ccccc3)c([S+](c3ccccc3)c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C54H39S.C11H16O2/c1-8-22-40(23-9-1)46-36-49(42-26-12-3-13-27-42)53(50(37-46)43-28-14-4-15-29-43)55(48-34-20-7-21-35-48)54-51(44-30-16-5-17-31-44)38-47(41-24-10-2-11-25-41)39-52(54)45-32-18-6-19-33-45;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h1-39H;7-9H,1-6H2,(H,12,13)/q+1;/p-1
InChIKeyAVVKPDFKNCJLLY-UHFFFAOYSA-M
XLogP15.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.21
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium
CID 172859451
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 167531844
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
phenyl-(2,4,6-triphenylphenyl)methanone
CID 3631606
bis(adamantane-1-carboxylic acid);iodobenzene
CID 175091348
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
bis(1,1'-biphenyl);carbonate
CID 23514328
N-[[5-(4-phenylphenyl)-1,2-oxazol-3-yl]methyl]adamantane-1-carboxamide
CID 16867478
1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane
CID 140545276

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium?
The IUPAC name of adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium (CID 157246543) is adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium.
What is the SMILES notation for adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium?
The canonical SMILES for adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium is O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc(-c2cc(-c3ccccc3)c([S+](c3ccccc3)c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium?
The InChIKey is AVVKPDFKNCJLLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H39S.C11H16O2/c1-8-22-40(23-9-1)46-36-49(42-26-12-3-13-27-42)53(50(37-46)43-28-14-4-15-29-43)55(48-34-20-7-21-35-48)54-51(44-30-16-5-17-31-44)38-47(41-24-10-2-11-25-41)39-52(54)45-32-18-6-19-33-45;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h1-39H;7-9H,1-6H2,(H,12,13)/q+1;/p-1.
What are the key properties of adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium?
adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium has a molecular weight of 899.21 g/mol, XLogP of 15.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium is sourced from PubChem (CID 157246543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).