[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

C37H43S+ — CID 140816193

IUPAC[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccc(C3CCC4CCCC4C3)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C37H43S/c1-2-8-31(9-3-1)38(32-18-14-26(15-19-32)29-13-12-25-6-4-7-28(25)22-29)33-20-16-27(17-21-33)36-23-30-24-37(36)35-11-5-10-34(30)35/h1-3,8-9,14-21,25,28-30,34-37H,4-7,10-13,22-24H2/q+1
InChIKeyDQAYVKBLWOBNJP-UHFFFAOYSA-N
MW519.82 g/mol
LogP10.01
Rot. Bonds5

About [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium

[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 140816193) has the molecular formula C37H43S+ and a molecular weight of 519.82 g/mol. Its IUPAC name is [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
PubChem CID140816193
Molecular FormulaC37H43S+
Molecular Weight519.82 g/mol
Exact Mass519.31
IUPAC Name[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
SMILESc1ccc([S+](c2ccc(C3CCC4CCCC4C3)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1
InChIInChI=1S/C37H43S/c1-2-8-31(9-3-1)38(32-18-14-26(15-19-32)29-13-12-25-6-4-7-28(25)22-29)33-20-16-27(17-21-33)36-23-30-24-37(36)35-11-5-10-34(30)35/h1-3,8-9,14-21,25,28-30,34-37H,4-7,10-13,22-24H2/q+1
InChIKeyDQAYVKBLWOBNJP-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
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'}

Analyze [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 140816193) is [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is c1ccc([S+](c2ccc(C3CCC4CCCC4C3)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1.
What is the InChIKey of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is DQAYVKBLWOBNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43S/c1-2-8-31(9-3-1)38(32-18-14-26(15-19-32)29-13-12-25-6-4-7-28(25)22-29)33-20-16-27(17-21-33)36-23-30-24-37(36)35-11-5-10-34(30)35/h1-3,8-9,14-21,25,28-30,34-37H,4-7,10-13,22-24H2/q+1.
What are the key properties of [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 519.82 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 [4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 140816193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).