(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate

C33H35O3S+ — CID 140655039

IUPAC(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1COC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H35O3S/c1-20-12-26(37-30-10-6-4-8-27(30)28-9-5-7-11-31(28)37)13-21(2)29(20)19-35-32(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22/h4-13,22-25H,14-19H2,1-3H3/q+1
InChIKeyFPLMBYYJFITNMM-UHFFFAOYSA-N
MW511.71 g/mol
LogP9.22
Rot. Bonds4

About (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate

(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate (PubChem CID 140655039) has the molecular formula C33H35O3S+ and a molecular weight of 511.71 g/mol. Its IUPAC name is (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate.

Molecular Properties

Compound Name(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate
PubChem CID140655039
Molecular FormulaC33H35O3S+
Molecular Weight511.71 g/mol
Exact Mass511.23
IUPAC Name(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1COC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H35O3S/c1-20-12-26(37-30-10-6-4-8-27(30)28-9-5-7-11-31(28)37)13-21(2)29(20)19-35-32(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22/h4-13,22-25H,14-19H2,1-3H3/q+1
InChIKeyFPLMBYYJFITNMM-UHFFFAOYSA-N
XLogP9.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl) (2-methyl-2-adamantyl) carbonate
CID 57560497
[4-[(1-Ethylcyclohexyl)oxycarbonyloxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium
CID 88854784
5-[4-[2-(2-Adamantyloxy)ethyl]-3,5-dimethylphenyl]dibenzothiophen-5-ium
CID 141691617
5-[4-[Dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium
CID 153448796
5-[4-(2-Adamantyloxymethoxy)-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 166512037

Frequently Asked Questions

What is the IUPAC name of (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate?
The IUPAC name of (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate (CID 140655039) is (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate.
What is the SMILES notation for (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate?
The canonical SMILES for (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate is Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1COC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate?
The InChIKey is FPLMBYYJFITNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35O3S/c1-20-12-26(37-30-10-6-4-8-27(30)28-9-5-7-11-31(28)37)13-21(2)29(20)19-35-32(34)36-33(3)24-15-22-14-23(17-24)18-25(33)16-22/h4-13,22-25H,14-19H2,1-3H3/q+1.
What are the key properties of (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate?
(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate has a molecular weight of 511.71 g/mol, XLogP of 9.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenyl)methyl (2-methyl-2-adamantyl) carbonate is sourced from PubChem (CID 140655039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).