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

C32H37O2S+ — CID 176632845

IUPAC5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H37O2S/c1-20-13-26(35-29-9-5-3-7-27(29)28-8-4-6-10-30(28)35)14-21(2)31(20)33-11-12-34-32-24-16-22-15-23(18-24)19-25(32)17-22/h3-10,13-14,20,22-25,31-32H,11-12,15-19H2,1-2H3/q+1
InChIKeyMMQRUVWYSPSHMR-UHFFFAOYSA-N
MW485.71 g/mol
LogP8.41
Rot. Bonds6

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

5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (PubChem CID 176632845) has the molecular formula C32H37O2S+ and a molecular weight of 485.71 g/mol. Its IUPAC name is 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
PubChem CID176632845
Molecular FormulaC32H37O2S+
Molecular Weight485.71 g/mol
Exact Mass485.25
IUPAC Name5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H37O2S/c1-20-13-26(35-29-9-5-3-7-27(29)28-8-4-6-10-30(28)35)14-21(2)31(20)33-11-12-34-32-24-16-22-15-23(18-24)19-25(32)17-22/h3-10,13-14,20,22-25,31-32H,11-12,15-19H2,1-2H3/q+1
InChIKeyMMQRUVWYSPSHMR-UHFFFAOYSA-N
XLogP8.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[2-(2-Adamantyloxy)ethyl]-3,5-dimethylphenyl]dibenzothiophen-5-ium
CID 141691617
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 166512037
(2-Methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 166512043
5-[4-[2-(2-Adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176725830
5-[3,5-Dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176780267
(6-Methyl-6-tricyclo[3.3.1.11,3]decanyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 176780272
(1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene
CID 45141651

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (CID 176632845) is 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is CC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The InChIKey is MMQRUVWYSPSHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37O2S/c1-20-13-26(35-29-9-5-3-7-27(29)28-8-4-6-10-30(28)35)14-21(2)31(20)33-11-12-34-32-24-16-22-15-23(18-24)19-25(32)17-22/h3-10,13-14,20,22-25,31-32H,11-12,15-19H2,1-2H3/q+1.
What are the key properties of 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium has a molecular weight of 485.71 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is sourced from PubChem (CID 176632845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).