diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

C28H29S+ — CID 140816189

IUPACdiphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccccc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C28H29S/c1-3-8-22(9-4-1)29(23-10-5-2-6-11-23)24-16-14-20(15-17-24)27-18-21-19-28(27)26-13-7-12-25(21)26/h1-6,8-11,14-17,21,25-28H,7,12-13,18-19H2/q+1
InChIKeyHMWFPDZECMNTFD-UHFFFAOYSA-N
MW397.61 g/mol
LogP7.32
Rot. Bonds4

About diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 140816189) has the molecular formula C28H29S+ and a molecular weight of 397.61 g/mol. Its IUPAC name is diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
PubChem CID140816189
Molecular FormulaC28H29S+
Molecular Weight397.61 g/mol
Exact Mass397.20
IUPAC Namediphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccccc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C28H29S/c1-3-8-22(9-4-1)29(23-10-5-2-6-11-23)24-16-14-20(15-17-24)27-18-21-19-28(27)26-13-7-12-25(21)26/h1-6,8-11,14-17,21,25-28H,7,12-13,18-19H2/q+1
InChIKeyHMWFPDZECMNTFD-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 140816189) is diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is c1ccc([S+](c2ccccc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1.
What is the InChIKey of diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is HMWFPDZECMNTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29S/c1-3-8-22(9-4-1)29(23-10-5-2-6-11-23)24-16-14-20(15-17-24)27-18-21-19-28(27)26-13-7-12-25(21)26/h1-6,8-11,14-17,21,25-28H,7,12-13,18-19H2/q+1.
What are the key properties of diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 397.61 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 140816189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).