diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium

C33H39O3S+ — CID 163636977

IUPACdiphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium
SMILESCC1=CC([S+](c2ccccc2)c2ccccc2)=CC(C)(C)C1OCC(=O)OC1(C)C2CC3CC(C2)C1C3
InChIInChI=1S/C33H39O3S/c1-22-15-28(37(26-11-7-5-8-12-26)27-13-9-6-10-14-27)20-32(2,3)31(22)35-21-30(34)36-33(4)25-17-23-16-24(19-25)29(33)18-23/h5-15,20,23-25,29,31H,16-19,21H2,1-4H3/q+1
InChIKeyIAZRNCMWRARTSX-UHFFFAOYSA-N
MW515.74 g/mol
LogP7.35
Rot. Bonds7

About diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium

diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium (PubChem CID 163636977) has the molecular formula C33H39O3S+ and a molecular weight of 515.74 g/mol. Its IUPAC name is diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium.

Molecular Properties

Compound Namediphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium
PubChem CID163636977
Molecular FormulaC33H39O3S+
Molecular Weight515.74 g/mol
Exact Mass515.26
IUPAC Namediphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium
SMILESCC1=CC([S+](c2ccccc2)c2ccccc2)=CC(C)(C)C1OCC(=O)OC1(C)C2CC3CC(C2)C1C3
InChIInChI=1S/C33H39O3S/c1-22-15-28(37(26-11-7-5-8-12-26)27-13-9-6-10-14-27)20-32(2,3)31(22)35-21-30(34)36-33(4)25-17-23-16-24(19-25)29(33)18-23/h5-15,20,23-25,29,31H,16-19,21H2,1-4H3/q+1
InChIKeyIAZRNCMWRARTSX-UHFFFAOYSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium with MolForge

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Related Compounds

[(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium
CID 140652537
[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium
CID 140663483
[4-Methoxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]-diphenylsulfanium
CID 153984170
(2-Methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 166512043
[(3Z,5Z)-4-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-diphenylsulfanium
CID 177088675

Frequently Asked Questions

What is the IUPAC name of diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium?
The IUPAC name of diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium (CID 163636977) is diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium.
What is the SMILES notation for diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium?
The canonical SMILES for diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium is CC1=CC([S+](c2ccccc2)c2ccccc2)=CC(C)(C)C1OCC(=O)OC1(C)C2CC3CC(C2)C1C3.
What is the InChIKey of diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium?
The InChIKey is IAZRNCMWRARTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39O3S/c1-22-15-28(37(26-11-7-5-8-12-26)27-13-9-6-10-14-27)20-32(2,3)31(22)35-21-30(34)36-33(4)25-17-23-16-24(19-25)29(33)18-23/h5-15,20,23-25,29,31H,16-19,21H2,1-4H3/q+1.
What are the key properties of diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium?
diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium has a molecular weight of 515.74 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[3,3,5-trimethyl-4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]sulfanium is sourced from PubChem (CID 163636977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).