[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium

C40H27O4S4+ — CID 163555269

IUPAC[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium
SMILESCOc1cccc([S+](c2ccc3sc4ccccc4c(=O)c3c2)c2ccc(Sc3ccc4sc5ccccc5c(=O)c4c3)cc2OC)c1
InChIInChI=1S/C40H27O4S4/c1-43-24-8-7-9-27(20-24)48(28-16-18-37-32(23-28)40(42)30-11-4-6-13-35(30)47-37)38-19-15-26(22-33(38)44-2)45-25-14-17-36-31(21-25)39(41)29-10-3-5-12-34(29)46-36/h3-23H,1-2H3/q+1
InChIKeyFMMMNLHPDYFZPN-UHFFFAOYSA-N
MW699.92 g/mol
LogP10.41
Rot. Bonds7

About [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium

[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium (PubChem CID 163555269) has the molecular formula C40H27O4S4+ and a molecular weight of 699.92 g/mol. Its IUPAC name is [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium.

Molecular Properties

Compound Name[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium
PubChem CID163555269
Molecular FormulaC40H27O4S4+
Molecular Weight699.92 g/mol
Exact Mass699.08
IUPAC Name[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium
SMILESCOc1cccc([S+](c2ccc3sc4ccccc4c(=O)c3c2)c2ccc(Sc3ccc4sc5ccccc5c(=O)c4c3)cc2OC)c1
InChIInChI=1S/C40H27O4S4/c1-43-24-8-7-9-27(20-24)48(28-16-18-37-32(23-28)40(42)30-11-4-6-13-35(30)47-37)38-19-15-26(22-33(38)44-2)45-25-14-17-36-31(21-25)39(41)29-10-3-5-12-34(29)46-36/h3-23H,1-2H3/q+1
InChIKeyFMMMNLHPDYFZPN-UHFFFAOYSA-N
XLogP10.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.92
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-[2-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium
CID 147710735
(9-oxothioxanthen-2-yl)-phenyl-(4-phenylsulfanylphenyl)sulfanium
CID 87202897
2-phenylsulfanylthioxanthen-9-one
CID 66915289
2-tert-butylthioxanthen-9-one
CID 15593710
2-methoxy-4-(3-methoxyphenyl)sulfanyl-1-methylbenzene
CID 18738972
(4-methylphenyl)-(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;[4-[(9-oxo-4a,9a-dihydrothioxanthen-2-yl)sulfanyl]phenyl]-bis[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;(9-oxothioxanthen-2-yl)-bis[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]sulfanium;(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-phenylsulfanium;(9-oxothioxanthen-2-yl)-[4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(2,4,6-trimethylphenyl)sulfanium;tris(9-oxothioxanthen-2-yl)sulfanium
CID 158694768
2-ethoxythioxanthen-9-one
CID 14150410
bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfanyl-4,5-dimethoxyphenyl]sulfanium
CID 166590275
2-chlorothioxanthen-9-one;9,10-dimethylanthracene
CID 158085285
1,3-dimethoxy-2-methylthioxanthen-9-one
CID 175537733
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
(4-methoxynaphthalen-1-yl)-bis(4-methoxyphenyl)sulfanium
CID 58908090

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
The IUPAC name of [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium (CID 163555269) is [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium.
What is the SMILES notation for [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
The canonical SMILES for [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium is COc1cccc([S+](c2ccc3sc4ccccc4c(=O)c3c2)c2ccc(Sc3ccc4sc5ccccc5c(=O)c4c3)cc2OC)c1.
What is the InChIKey of [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
The InChIKey is FMMMNLHPDYFZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27O4S4/c1-43-24-8-7-9-27(20-24)48(28-16-18-37-32(23-28)40(42)30-11-4-6-13-35(30)47-37)38-19-15-26(22-33(38)44-2)45-25-14-17-36-31(21-25)39(41)29-10-3-5-12-34(29)46-36/h3-23H,1-2H3/q+1.
What are the key properties of [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium?
[2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium has a molecular weight of 699.92 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(9-oxothioxanthen-2-yl)sulfanylphenyl]-(3-methoxyphenyl)-(9-oxothioxanthen-2-yl)sulfanium is sourced from PubChem (CID 163555269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).