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

C32H37OS+ — CID 176725830

IUPAC5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H37OS/c1-20-13-26(34-30-9-5-3-7-28(30)29-8-4-6-10-31(29)34)14-21(2)32(20)33-12-11-27-24-16-22-15-23(18-24)19-25(27)17-22/h3-10,13-14,20,22-25,27,32H,11-12,15-19H2,1-2H3/q+1
InChIKeyTUGFPLAYQYZVRR-UHFFFAOYSA-N
MW469.71 g/mol
LogP9.03
Rot. Bonds5

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

5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (PubChem CID 176725830) has the molecular formula C32H37OS+ and a molecular weight of 469.71 g/mol. Its IUPAC name is 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
PubChem CID176725830
Molecular FormulaC32H37OS+
Molecular Weight469.71 g/mol
Exact Mass469.26
IUPAC Name5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H37OS/c1-20-13-26(34-30-9-5-3-7-28(30)29-8-4-6-10-31(29)34)14-21(2)32(20)33-12-11-27-24-16-22-15-23(18-24)19-25(27)17-22/h3-10,13-14,20,22-25,27,32H,11-12,15-19H2,1-2H3/q+1
InChIKeyTUGFPLAYQYZVRR-UHFFFAOYSA-N
XLogP9.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

5-(2,4-Dimethylphenyl)-5-phenyl-12-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1,3,6,8,10,13,15,18,20,22-decaene
CID 91237568
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-Adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176632845
3-(1-Phenylethoxymethyl)-2,3-dihydro-1-benzothiophene
CID 79403919
6-[5-[3-[1-[(Z)-pent-3-enyl]-3,3-diphenylinden-5-yl]-4-phenylsulfanylcyclohexa-1,5-dien-1-yl]-2-[(7E,9Z)-2,5,6,11-tetrahydro-1H-benzo[9]annulen-7-yl]phenyl]-3,4,5a,6-tetrahydrodibenzofuran
CID 145190112

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (CID 176725830) is 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is CC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The InChIKey is TUGFPLAYQYZVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37OS/c1-20-13-26(34-30-9-5-3-7-28(30)29-8-4-6-10-31(29)34)14-21(2)32(20)33-12-11-27-24-16-22-15-23(18-24)19-25(27)17-22/h3-10,13-14,20,22-25,27,32H,11-12,15-19H2,1-2H3/q+1.
What are the key properties of 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium has a molecular weight of 469.71 g/mol, XLogP of 9.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-adamantyl)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is sourced from PubChem (CID 176725830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).