10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium

C36H24O2S3+2 — CID 22095328

IUPAC10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium
SMILESc1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(Sc2ccc([S+]3c4ccccc4Oc4ccccc43)cc2)cc1
InChIInChI=1S/C36H24O2S3/c1-5-13-33-29(9-1)37-30-10-2-6-14-34(30)40(33)27-21-17-25(18-22-27)39-26-19-23-28(24-20-26)41-35-15-7-3-11-31(35)38-32-12-4-8-16-36(32)41/h1-24H/q+2
InChIKeyYWVGSXYRWYSMCY-UHFFFAOYSA-N
MW584.79 g/mol
LogP10.24
Rot. Bonds4

About 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium

10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium (PubChem CID 22095328) has the molecular formula C36H24O2S3+2 and a molecular weight of 584.79 g/mol. Its IUPAC name is 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium.

Molecular Properties

Compound Name10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium
PubChem CID22095328
Molecular FormulaC36H24O2S3+2
Molecular Weight584.79 g/mol
Exact Mass584.09
IUPAC Name10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium
SMILESc1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(Sc2ccc([S+]3c4ccccc4Oc4ccccc43)cc2)cc1
InChIInChI=1S/C36H24O2S3/c1-5-13-33-29(9-1)37-30-10-2-6-14-34(30)40(33)27-21-17-25(18-22-27)39-26-19-23-28(24-20-26)41-35-15-7-3-11-31(35)38-32-12-4-8-16-36(32)41/h1-24H/q+2
InChIKeyYWVGSXYRWYSMCY-UHFFFAOYSA-N
XLogP10.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium?
The IUPAC name of 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium (CID 22095328) is 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium.
What is the SMILES notation for 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium?
The canonical SMILES for 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium is c1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(Sc2ccc([S+]3c4ccccc4Oc4ccccc43)cc2)cc1.
What is the InChIKey of 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium?
The InChIKey is YWVGSXYRWYSMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24O2S3/c1-5-13-33-29(9-1)37-30-10-2-6-14-34(30)40(33)27-21-17-25(18-22-27)39-26-19-23-28(24-20-26)41-35-15-7-3-11-31(35)38-32-12-4-8-16-36(32)41/h1-24H/q+2.
What are the key properties of 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium?
10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium has a molecular weight of 584.79 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-phenoxathiin-10-ium-10-ylphenyl)sulfanylphenyl]phenoxathiin-10-ium is sourced from PubChem (CID 22095328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).