2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene

C60H48O6S6 — CID 86224623

IUPAC2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene
SMILESCOc1ccc(Sc2cc3c4cc(Sc5ccc(OC)cc5)c(Sc5ccc(OC)cc5)cc4c4cc(Sc5ccc(OC)cc5)c(Sc5ccc(OC)cc5)cc4c3cc2Sc2ccc(OC)cc2)cc1
InChIInChI=1S/C60H48O6S6/c1-61-37-7-19-43(20-8-37)67-55-31-49-50(32-56(55)68-44-21-9-38(62-2)10-22-44)52-34-58(70-46-25-13-40(64-4)14-26-46)60(72-48-29-17-42(66-6)18-30-48)36-54(52)53-35-59(71-47-27-15-41(65-5)16-28-47)57(33-51(49)53)69-45-23-11-39(63-3)12-24-45/h7-36H,1-6H3
InChIKeyFYSAFXMLWPKADN-UHFFFAOYSA-N
MW1057.44 g/mol
LogP18.10
Rot. Bonds18

About 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene

2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene (PubChem CID 86224623) has the molecular formula C60H48O6S6 and a molecular weight of 1057.44 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene
PubChem CID86224623
Molecular FormulaC60H48O6S6
Molecular Weight1057.44 g/mol
Exact Mass1056.18
IUPAC Name2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene
SMILESCOc1ccc(Sc2cc3c4cc(Sc5ccc(OC)cc5)c(Sc5ccc(OC)cc5)cc4c4cc(Sc5ccc(OC)cc5)c(Sc5ccc(OC)cc5)cc4c3cc2Sc2ccc(OC)cc2)cc1
InChIInChI=1S/C60H48O6S6/c1-61-37-7-19-43(20-8-37)67-55-31-49-50(32-56(55)68-44-21-9-38(62-2)10-22-44)52-34-58(70-46-25-13-40(64-4)14-26-46)60(72-48-29-17-42(66-6)18-30-48)36-54(52)53-35-59(71-47-27-15-41(65-5)16-28-47)57(33-51(49)53)69-45-23-11-39(63-3)12-24-45/h7-36H,1-6H3
InChIKeyFYSAFXMLWPKADN-UHFFFAOYSA-N
XLogP18.10
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.44
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,4-Bis[(4-methoxyphenyl)sulfonylmethyl]naphthalene
CID 156015564
(4-Methoxyphenyl)(naphthalen-2-yl)sulfane
CID 14813922
(4-Methoxyphenylthio)pyrene
CID 129691164
9-(4-Methoxyphenyl)sulfanylanthracene
CID 134961540
2-(4-Methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 20661291
2,3,6-Tris[(4-methylphenyl)sulfanyl]-7,10,11-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 53957590
5,14-Bis(4-methoxyphenyl)-9,18-bis(2,3,4,5,6-pentafluorophenyl)-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 89547928
[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;[naphthalen-1-yl(diphenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141612337
2-[4-(Trifluoromethoxy)cyclohexa-1,4-dien-1-yl]sulfanyl-3,6,7,10,11-pentakis[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 145814529
3-[4-[(3-Fluorophenyl)methoxy]phenyl]sulfonylperylene
CID 150076628
Diphenyl(trifluoromethyl)sulfanium;(4-ethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 157877346
1-Methyl-3,5-bis(trifluoromethyl)benzene;(4-methylphenyl)-diphenylsulfanium;2-methyl-1,3,5-tri(propan-2-yl)benzene;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
CID 158906911

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene?
The IUPAC name of 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene (CID 86224623) is 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene is COc1ccc(Sc2cc3c4cc(Sc5ccc(OC)cc5)c(Sc5ccc(OC)cc5)cc4c4cc(Sc5ccc(OC)cc5)c(Sc5ccc(OC)cc5)cc4c3cc2Sc2ccc(OC)cc2)cc1.
What is the InChIKey of 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene?
The InChIKey is FYSAFXMLWPKADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48O6S6/c1-61-37-7-19-43(20-8-37)67-55-31-49-50(32-56(55)68-44-21-9-38(62-2)10-22-44)52-34-58(70-46-25-13-40(64-4)14-26-46)60(72-48-29-17-42(66-6)18-30-48)36-54(52)53-35-59(71-47-27-15-41(65-5)16-28-47)57(33-51(49)53)69-45-23-11-39(63-3)12-24-45/h7-36H,1-6H3.
What are the key properties of 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene?
2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene has a molecular weight of 1057.44 g/mol, XLogP of 18.10, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene is sourced from PubChem (CID 86224623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).