[2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium

C29H29O2S+ — CID 166512039

IUPAC[2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium
SMILESCc1cc(OCOC2C3CC4CC5CC2C453)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29O2S/c1-19-14-22(30-18-31-28-25-16-20-15-21-17-26(28)29(20,21)25)12-13-27(19)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,20-21,25-26,28H,15-18H2,1H3/q+1
InChIKeyBSEBYCIMWBJZCO-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.49
Rot. Bonds7

About [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium

[2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium (PubChem CID 166512039) has the molecular formula C29H29O2S+ and a molecular weight of 441.62 g/mol. Its IUPAC name is [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium
PubChem CID166512039
Molecular FormulaC29H29O2S+
Molecular Weight441.62 g/mol
Exact Mass441.19
IUPAC Name[2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium
SMILESCc1cc(OCOC2C3CC4CC5CC2C453)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29O2S/c1-19-14-22(30-18-31-28-25-16-20-15-21-17-26(28)29(20,21)25)12-13-27(19)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,20-21,25-26,28H,15-18H2,1H3/q+1
InChIKeyBSEBYCIMWBJZCO-UHFFFAOYSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium?
The IUPAC name of [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium (CID 166512039) is [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium is Cc1cc(OCOC2C3CC4CC5CC2C453)ccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium?
The InChIKey is BSEBYCIMWBJZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29O2S/c1-19-14-22(30-18-31-28-25-16-20-15-21-17-26(28)29(20,21)25)12-13-27(19)32(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,20-21,25-26,28H,15-18H2,1H3/q+1.
What are the key properties of [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium?
[2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium has a molecular weight of 441.62 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 166512039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).