S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate

C66H50O9S6 — CID 54303539

IUPACS-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate
SMILESCOc1ccc(CSc2cc3c(cc2SC(=O)c2ccc(C)cc2)c2cc(SC(=O)c4ccc(OC)cc4)c(SC(=O)c4ccc(C)cc4)cc2c2cc(SC(=O)c4ccc(OC)cc4)c(SC(=O)c4ccc(OC)cc4)cc32)cc1
InChIInChI=1S/C66H50O9S6/c1-38-7-13-41(14-8-38)62(67)77-57-32-51-50(31-56(57)76-37-40-11-23-46(72-3)24-12-40)52-33-58(79-64(69)43-17-25-47(73-4)26-18-43)61(81-66(71)45-21-29-49(75-6)30-22-45)35-54(52)55-36-59(78-63(68)42-15-9-39(2)10-16-42)60(34-53(51)55)80-65(70)44-19-27-48(74-5)28-20-44/h7-36H,37H2,1-6H3
InChIKeySFWSJDIHYQDFHV-UHFFFAOYSA-N
MW1179.52 g/mol
LogP17.75
Rot. Bonds17

About S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate

S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate (PubChem CID 54303539) has the molecular formula C66H50O9S6 and a molecular weight of 1179.52 g/mol. Its IUPAC name is S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate
PubChem CID54303539
Molecular FormulaC66H50O9S6
Molecular Weight1179.52 g/mol
Exact Mass1178.18
IUPAC NameS-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate
SMILESCOc1ccc(CSc2cc3c(cc2SC(=O)c2ccc(C)cc2)c2cc(SC(=O)c4ccc(OC)cc4)c(SC(=O)c4ccc(C)cc4)cc2c2cc(SC(=O)c4ccc(OC)cc4)c(SC(=O)c4ccc(OC)cc4)cc32)cc1
InChIInChI=1S/C66H50O9S6/c1-38-7-13-41(14-8-38)62(67)77-57-32-51-50(31-56(57)76-37-40-11-23-46(72-3)24-12-40)52-33-58(79-64(69)43-17-25-47(73-4)26-18-43)61(81-66(71)45-21-29-49(75-6)30-22-45)35-54(52)55-36-59(78-63(68)42-15-9-39(2)10-16-42)60(34-53(51)55)80-65(70)44-19-27-48(74-5)28-20-44/h7-36H,37H2,1-6H3
InChIKeySFWSJDIHYQDFHV-UHFFFAOYSA-N
XLogP17.75
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.52
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate with MolForge

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Related Compounds

9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
6-Methoxy-3-thiahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4(9),5,7,12,14,16(24),17,19,21-undecaen-10-one
CID 12174415
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
[[6-(4-Methoxybenzoyl)naphthalen-2-yl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760371
4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate
CID 155241996
3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylbenzaldehyde;3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylbenzaldehyde;3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde;3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylbenzaldehyde;4-methyl-3-[(E)-2-[2-methyl-3-(4-methylsulfanylphenyl)phenyl]ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
CID 160707841
[6-(4-Methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 161036211
Bis(4-methylphenyl)methanone;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1,3-xylene;1,4-xylene
CID 161678046
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 24205166
3-(6-Methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 74258591
2,3,6,7,10,11-Hexakis[(4-methoxyphenyl)sulfanyl]triphenylene
CID 86224623
(2E)-3-(6-Methoxynaphthalen-2-yl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
CID 139084135

Frequently Asked Questions

What is the IUPAC name of S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate (CID 54303539) is S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate is COc1ccc(CSc2cc3c(cc2SC(=O)c2ccc(C)cc2)c2cc(SC(=O)c4ccc(OC)cc4)c(SC(=O)c4ccc(C)cc4)cc2c2cc(SC(=O)c4ccc(OC)cc4)c(SC(=O)c4ccc(OC)cc4)cc32)cc1.
What is the InChIKey of S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate?
The InChIKey is SFWSJDIHYQDFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50O9S6/c1-38-7-13-41(14-8-38)62(67)77-57-32-51-50(31-56(57)76-37-40-11-23-46(72-3)24-12-40)52-33-58(79-64(69)43-17-25-47(73-4)26-18-43)61(81-66(71)45-21-29-49(75-6)30-22-45)35-54(52)55-36-59(78-63(68)42-15-9-39(2)10-16-42)60(34-53(51)55)80-65(70)44-19-27-48(74-5)28-20-44/h7-36H,37H2,1-6H3.
What are the key properties of S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate?
S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate has a molecular weight of 1179.52 g/mol, XLogP of 17.75, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6,7,11-tris[(4-methoxybenzoyl)sulfanyl]-3-[(4-methoxyphenyl)methylsulfanyl]-10-(4-methylbenzoyl)sulfanyltriphenylen-2-yl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 54303539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).