5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium

C31H35O2S+ — CID 166512037

IUPAC5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H35O2S/c1-19-11-25(34-28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)12-20(2)30(19)32-18-33-31-23-14-21-13-22(16-23)17-24(31)15-21/h3-12,19,21-24,30-31H,13-18H2,1-2H3/q+1
InChIKeyWOQYXYICPMNWRG-UHFFFAOYSA-N
MW471.69 g/mol
LogP8.36
Rot. Bonds5

About 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium

5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (PubChem CID 166512037) has the molecular formula C31H35O2S+ and a molecular weight of 471.69 g/mol. Its IUPAC name is 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
PubChem CID166512037
Molecular FormulaC31H35O2S+
Molecular Weight471.69 g/mol
Exact Mass471.24
IUPAC Name5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H35O2S/c1-19-11-25(34-28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)12-20(2)30(19)32-18-33-31-23-14-21-13-22(16-23)17-24(31)15-21/h3-12,19,21-24,30-31H,13-18H2,1-2H3/q+1
InChIKeyWOQYXYICPMNWRG-UHFFFAOYSA-N
XLogP8.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium with MolForge

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Related Compounds

(4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate
CID 140655039
(2-Methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 166512043
2-[3-[(3,5-Dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene
CID 169317151
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176632845
5-[4-[2-(2-Adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176725830
[4-(2-Adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 176774424
[(3Z,5Z)-5-(2-adamantyloxymethoxy)-4-methylhepta-1,3,5-trien-2-yl]-cyclohexa-2,4-dien-1-yl-phenylsulfanium
CID 176774431
5-[3,5-Dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176780267

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (CID 166512037) is 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is CC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The InChIKey is WOQYXYICPMNWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O2S/c1-19-11-25(34-28-9-5-3-7-26(28)27-8-4-6-10-29(27)34)12-20(2)30(19)32-18-33-31-23-14-21-13-22(16-23)17-24(31)15-21/h3-12,19,21-24,30-31H,13-18H2,1-2H3/q+1.
What are the key properties of 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium has a molecular weight of 471.69 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is sourced from PubChem (CID 166512037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).