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

C48H57S+ — CID 140816172

IUPACtris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1cc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)ccc1C1CC2CC1C1CCCC21
InChIInChI=1S/C48H57S/c1-4-37-31-22-43(46(25-31)40(37)7-1)28-10-16-34(17-11-28)49(35-18-12-29(13-19-35)44-23-32-26-47(44)41-8-2-5-38(32)41)36-20-14-30(15-21-36)45-24-33-27-48(45)42-9-3-6-39(33)42/h10-21,31-33,37-48H,1-9,22-27H2/q+1
InChIKeyKPRZFGKUTCADOP-UHFFFAOYSA-N
MW666.05 g/mol
LogP12.40
Rot. Bonds6

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

tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 140816172) has the molecular formula C48H57S+ and a molecular weight of 666.05 g/mol. Its IUPAC name is tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Nametris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
PubChem CID140816172
Molecular FormulaC48H57S+
Molecular Weight666.05 g/mol
Exact Mass665.42
IUPAC Nametris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1cc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)ccc1C1CC2CC1C1CCCC21
InChIInChI=1S/C48H57S/c1-4-37-31-22-43(46(25-31)40(37)7-1)28-10-16-34(17-11-28)49(35-18-12-29(13-19-35)44-23-32-26-47(44)41-8-2-5-38(32)41)36-20-14-30(15-21-36)45-24-33-27-48(45)42-9-3-6-39(33)42/h10-21,31-33,37-48H,1-9,22-27H2/q+1
InChIKeyKPRZFGKUTCADOP-UHFFFAOYSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.05
LogP ≤ 512.40
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 tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 140816172) is tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is c1cc([S+](c2ccc(C3CC4CC3C3CCCC43)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)ccc1C1CC2CC1C1CCCC21.
What is the InChIKey of tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is KPRZFGKUTCADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57S/c1-4-37-31-22-43(46(25-31)40(37)7-1)28-10-16-34(17-11-28)49(35-18-12-29(13-19-35)44-23-32-26-47(44)41-8-2-5-38(32)41)36-20-14-30(15-21-36)45-24-33-27-48(45)42-9-3-6-39(33)42/h10-21,31-33,37-48H,1-9,22-27H2/q+1.
What are the key properties of tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 666.05 g/mol, XLogP of 12.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 140816172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).