1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene

C48H42O6S6 — CID 10677202

IUPAC1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene
SMILESCOc1ccc(Sc2c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c2Sc2ccc(OC)cc2)cc1
InChIInChI=1S/C48H42O6S6/c1-49-31-7-19-37(20-8-31)55-43-44(56-38-21-9-32(50-2)10-22-38)46(58-40-25-13-34(52-4)14-26-40)48(60-42-29-17-36(54-6)18-30-42)47(59-41-27-15-35(53-5)16-28-41)45(43)57-39-23-11-33(51-3)12-24-39/h7-30H,1-6H3
InChIKeyFISKUFQQYRGZJK-UHFFFAOYSA-N
MW907.26 g/mol
LogP14.65
Rot. Bonds18

About 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene

1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene (PubChem CID 10677202) has the molecular formula C48H42O6S6 and a molecular weight of 907.26 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene
PubChem CID10677202
Molecular FormulaC48H42O6S6
Molecular Weight907.26 g/mol
Exact Mass906.13
IUPAC Name1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene
SMILESCOc1ccc(Sc2c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c2Sc2ccc(OC)cc2)cc1
InChIInChI=1S/C48H42O6S6/c1-49-31-7-19-37(20-8-31)55-43-44(56-38-21-9-32(50-2)10-22-38)46(58-40-25-13-34(52-4)14-26-40)48(60-42-29-17-36(54-6)18-30-42)47(59-41-27-15-35(53-5)16-28-41)45(43)57-39-23-11-33(51-3)12-24-39/h7-30H,1-6H3
InChIKeyFISKUFQQYRGZJK-UHFFFAOYSA-N
XLogP14.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.26
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene (CID 10677202) is 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene is COc1ccc(Sc2c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c(Sc3ccc(OC)cc3)c2Sc2ccc(OC)cc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene?
The InChIKey is FISKUFQQYRGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O6S6/c1-49-31-7-19-37(20-8-31)55-43-44(56-38-21-9-32(50-2)10-22-38)46(58-40-25-13-34(52-4)14-26-40)48(60-42-29-17-36(54-6)18-30-42)47(59-41-27-15-35(53-5)16-28-41)45(43)57-39-23-11-33(51-3)12-24-39/h7-30H,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene?
1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene has a molecular weight of 907.26 g/mol, XLogP of 14.65, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis[(4-methoxyphenyl)sulfanyl]benzene is sourced from PubChem (CID 10677202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).