phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium

C38H43S+ — CID 140821730

IUPACphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC5CCCC53C4)cc2)cc1
InChIInChI=1S/C38H43S/c1-2-7-30(8-3-1)39(31-15-11-26(12-16-31)35-22-28-23-36(35)34-10-4-9-33(28)34)32-17-13-27(14-18-32)37-21-25-20-29-6-5-19-38(29,37)24-25/h1-3,7-8,11-18,25,28-29,33-37H,4-6,9-10,19-24H2/q+1
InChIKeyNBBGEDMVOXBOCP-UHFFFAOYSA-N
MW531.83 g/mol
LogP10.01
Rot. Bonds5

About phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium

phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium (PubChem CID 140821730) has the molecular formula C38H43S+ and a molecular weight of 531.83 g/mol. Its IUPAC name is phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium
PubChem CID140821730
Molecular FormulaC38H43S+
Molecular Weight531.83 g/mol
Exact Mass531.31
IUPAC Namephenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC5CCCC53C4)cc2)cc1
InChIInChI=1S/C38H43S/c1-2-7-30(8-3-1)39(31-15-11-26(12-16-31)35-22-28-23-36(35)34-10-4-9-33(28)34)32-17-13-27(14-18-32)37-21-25-20-29-6-5-19-38(29,37)24-25/h1-3,7-8,11-18,25,28-29,33-37H,4-6,9-10,19-24H2/q+1
InChIKeyNBBGEDMVOXBOCP-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 510.01
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 phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium?
The IUPAC name of phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium (CID 140821730) is phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium.
What is the SMILES notation for phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium?
The canonical SMILES for phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium is c1ccc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC5CCCC53C4)cc2)cc1.
What is the InChIKey of phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium?
The InChIKey is NBBGEDMVOXBOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43S/c1-2-7-30(8-3-1)39(31-15-11-26(12-16-31)35-22-28-23-36(35)34-10-4-9-33(28)34)32-17-13-27(14-18-32)37-21-25-20-29-6-5-19-38(29,37)24-25/h1-3,7-8,11-18,25,28-29,33-37H,4-6,9-10,19-24H2/q+1.
What are the key properties of phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium?
phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium has a molecular weight of 531.83 g/mol, XLogP of 10.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-[4-(9-tricyclo[5.2.1.01,5]decanyl)phenyl]sulfanium is sourced from PubChem (CID 140821730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).