5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium

C31H35O2S+ — CID 176780267

IUPAC5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCOC1CCC23CC(CC1C2)C3
InChIInChI=1S/C31H35O2S/c1-20-13-24(34-28-9-5-3-7-25(28)26-8-4-6-10-29(26)34)14-21(2)30(20)33-19-32-27-11-12-31-16-22(17-31)15-23(27)18-31/h3-10,13-14,20,22-23,27,30H,11-12,15-19H2,1-2H3/q+1
InChIKeyKKDLAPBMHLQQHZ-UHFFFAOYSA-N
MW471.69 g/mol
LogP8.51
Rot. Bonds5

About 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium

5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (PubChem CID 176780267) has the molecular formula C31H35O2S+ and a molecular weight of 471.69 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
PubChem CID176780267
Molecular FormulaC31H35O2S+
Molecular Weight471.69 g/mol
Exact Mass471.24
IUPAC Name5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
SMILESCC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCOC1CCC23CC(CC1C2)C3
InChIInChI=1S/C31H35O2S/c1-20-13-24(34-28-9-5-3-7-25(28)26-8-4-6-10-29(26)34)14-21(2)30(20)33-19-32-27-11-12-31-16-22(17-31)15-23(27)18-31/h3-10,13-14,20,22-23,27,30H,11-12,15-19H2,1-2H3/q+1
InChIKeyKKDLAPBMHLQQHZ-UHFFFAOYSA-N
XLogP8.51
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 ≤ 58.51
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'}

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Related Compounds

5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 166512037
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176632845
(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

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The IUPAC name of 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium (CID 176780267) is 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is CC1=CC([s+]2c3ccccc3c3ccccc32)=CC(C)C1OCOC1CCC23CC(CC1C2)C3.
What is the InChIKey of 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
The InChIKey is KKDLAPBMHLQQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O2S/c1-20-13-24(34-28-9-5-3-7-25(28)26-8-4-6-10-29(26)34)14-21(2)30(20)33-19-32-27-11-12-31-16-22(17-31)15-23(27)18-31/h3-10,13-14,20,22-23,27,30H,11-12,15-19H2,1-2H3/q+1.
What are the key properties of 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium?
5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium has a molecular weight of 471.69 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethyl-4-(6-tricyclo[3.3.1.11,3]decanyloxymethoxy)cyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium is sourced from PubChem (CID 176780267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).