2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium

C38H37O6S+ — CID 163489194

IUPAC2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium
SMILESCCOC(C)Oc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccc(OC(C)OCC)cc4)ccc2[s+]3-c2ccccc2)cc1
InChIInChI=1S/C38H37O6S/c1-5-39-26(3)41-28-12-16-30(17-13-28)43-32-20-22-37-35(24-32)36-25-33(21-23-38(36)45(37)34-10-8-7-9-11-34)44-31-18-14-29(15-19-31)42-27(4)40-6-2/h7-27H,5-6H2,1-4H3/q+1
InChIKeyCLCOWGPLZBWESY-UHFFFAOYSA-N
MW621.77 g/mol
LogP10.84
Rot. Bonds13

About 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium

2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium (PubChem CID 163489194) has the molecular formula C38H37O6S+ and a molecular weight of 621.77 g/mol. Its IUPAC name is 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium
PubChem CID163489194
Molecular FormulaC38H37O6S+
Molecular Weight621.77 g/mol
Exact Mass621.23
IUPAC Name2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium
SMILESCCOC(C)Oc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccc(OC(C)OCC)cc4)ccc2[s+]3-c2ccccc2)cc1
InChIInChI=1S/C38H37O6S/c1-5-39-26(3)41-28-12-16-30(17-13-28)43-32-20-22-37-35(24-32)36-25-33(21-23-38(36)45(37)34-10-8-7-9-11-34)44-31-18-14-29(15-19-31)42-27(4)40-6-2/h7-27H,5-6H2,1-4H3/q+1
InChIKeyCLCOWGPLZBWESY-UHFFFAOYSA-N
XLogP10.84
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
4-(1-ethoxyethoxy)aniline
CID 139920192
sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride
CID 163750616
1-(1-ethoxyethoxy)-4-[4-(1-ethoxyethoxy)phenyl]tellanylbenzene
CID 140901390
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
1,3-bis[2-[4-(1-ethoxyethoxy)phenyl]propan-2-yl]benzene
CID 90815558
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
1-(1-ethoxyethoxy)-3-phenylmethoxybenzene
CID 22345861
benzene;ethane;1-ethoxyethoxybenzene;1-ethoxy-1-methoxyethane;1-methoxyethoxybenzene;phenol;propane
CID 163693929

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium?
The IUPAC name of 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium (CID 163489194) is 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium is CCOC(C)Oc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccc(OC(C)OCC)cc4)ccc2[s+]3-c2ccccc2)cc1.
What is the InChIKey of 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium?
The InChIKey is CLCOWGPLZBWESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37O6S/c1-5-39-26(3)41-28-12-16-30(17-13-28)43-32-20-22-37-35(24-32)36-25-33(21-23-38(36)45(37)34-10-8-7-9-11-34)44-31-18-14-29(15-19-31)42-27(4)40-6-2/h7-27H,5-6H2,1-4H3/q+1.
What are the key properties of 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium?
2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium has a molecular weight of 621.77 g/mol, XLogP of 10.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 163489194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).