bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium

C32H36NO3S+ — CID 22290204

IUPACbis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccncc3)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H36NO3S/c1-31(2,3)35-26-9-15-29(16-10-26)37(30-17-11-27(12-18-30)36-32(4,5)6)28-13-7-25(8-14-28)34-23-24-19-21-33-22-20-24/h7-22H,23H2,1-6H3/q+1
InChIKeyZZCXYMHLQXBXKZ-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.11
Rot. Bonds8

About bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium (PubChem CID 22290204) has the molecular formula C32H36NO3S+ and a molecular weight of 514.71 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium.

Molecular Properties

Compound Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
PubChem CID22290204
Molecular FormulaC32H36NO3S+
Molecular Weight514.71 g/mol
Exact Mass514.24
IUPAC Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccncc3)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H36NO3S/c1-31(2,3)35-26-9-15-29(16-10-26)37(30-17-11-27(12-18-30)36-32(4,5)6)28-13-7-25(8-14-28)34-23-24-19-21-33-22-20-24/h7-22H,23H2,1-6H3/q+1
InChIKeyZZCXYMHLQXBXKZ-UHFFFAOYSA-N
XLogP8.11
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium
CID 23373964
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290305
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290221
benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290344
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
4-[(4-methoxyphenyl)methoxy]pyridine
CID 54365889
4-[[4-[(4-methylphenyl)methoxy]phenyl]methoxymethyl]pyridine
CID 23399976
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
(1R)-1-[4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30072177
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
1-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-ol
CID 113323114
4-[(3-fluoro-4-methylphenoxy)methyl]pyridine
CID 23377294

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium (CID 22290204) is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium.
What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium is CC(C)(C)Oc1ccc([S+](c2ccc(OCc3ccncc3)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
The InChIKey is ZZCXYMHLQXBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36NO3S/c1-31(2,3)35-26-9-15-29(16-10-26)37(30-17-11-27(12-18-30)36-32(4,5)6)28-13-7-25(8-14-28)34-23-24-19-21-33-22-20-24/h7-22H,23H2,1-6H3/q+1.
What are the key properties of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium has a molecular weight of 514.71 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).