S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate

C90H60O12S6 — CID 54186130

IUPACS-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate
SMILESCOc1ccc2cc(C(=O)Sc3cc4c5cc(SC(=O)c6ccc7cc(OC)ccc7c6)c(SC(=O)c6ccc7cc(OC)ccc7c6)cc5c5cc(SC(=O)c6ccc7cc(OC)ccc7c6)c(SC(=O)c6ccc7cc(OC)ccc7c6)cc5c4cc3SC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1
InChIInChI=1S/C90H60O12S6/c1-97-67-25-19-49-31-61(13-7-55(49)37-67)85(91)103-79-43-73-74(44-80(79)104-86(92)62-14-8-56-38-68(98-2)26-20-50(56)32-62)76-46-82(106-88(94)64-16-10-58-40-70(100-4)28-22-52(58)34-64)84(108-90(96)66-18-12-60-42-72(102-6)30-24-54(60)36-66)48-78(76)77-47-83(107-89(95)65-17-11-59-41-71(101-5)29-23-53(59)35-65)81(45-75(73)77)105-87(93)63-15-9-57-39-69(99-3)27-21-51(57)33-63/h7-48H,1-6H3
InChIKeyPFFTXQHDMSAJRW-UHFFFAOYSA-N
MW1525.86 g/mol
LogP23.71
Rot. Bonds18

About S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate

S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate (PubChem CID 54186130) has the molecular formula C90H60O12S6 and a molecular weight of 1525.86 g/mol. Its IUPAC name is S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate.

Molecular Properties

Compound NameS-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate
PubChem CID54186130
Molecular FormulaC90H60O12S6
Molecular Weight1525.86 g/mol
Exact Mass1524.24
IUPAC NameS-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate
SMILESCOc1ccc2cc(C(=O)Sc3cc4c5cc(SC(=O)c6ccc7cc(OC)ccc7c6)c(SC(=O)c6ccc7cc(OC)ccc7c6)cc5c5cc(SC(=O)c6ccc7cc(OC)ccc7c6)c(SC(=O)c6ccc7cc(OC)ccc7c6)cc5c4cc3SC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1
InChIInChI=1S/C90H60O12S6/c1-97-67-25-19-49-31-61(13-7-55(49)37-67)85(91)103-79-43-73-74(44-80(79)104-86(92)62-14-8-56-38-68(98-2)26-20-50(56)32-62)76-46-82(106-88(94)64-16-10-58-40-70(100-4)28-22-52(58)34-64)84(108-90(96)66-18-12-60-42-72(102-6)30-24-54(60)36-66)48-78(76)77-47-83(107-89(95)65-17-11-59-41-71(101-5)29-23-53(59)35-65)81(45-75(73)77)105-87(93)63-15-9-57-39-69(99-3)27-21-51(57)33-63/h7-48H,1-6H3
InChIKeyPFFTXQHDMSAJRW-UHFFFAOYSA-N
XLogP23.71
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.86
LogP ≤ 523.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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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-Fluorophenyl)-4-(4-methoxyphenyl)thioxanthen-9-one
CID 101570370
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
[[2-Methoxy-6-[3-(4-methylphenyl)prop-2-enoyl]naphthalen-1-yl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760391
4-[7-[4-[3-(2-Fluoroprop-2-enoyloxy)propoxy]benzoyl]sulfanylphenanthren-2-yl]oxybutyl 2-fluoroprop-2-enoate
CID 155241701
4-[4-(7-Prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenoxy]butyl 2-fluoroprop-2-enoate
CID 155241702
[4-(7-Prop-2-enoyloxyphenanthren-2-yl)sulfanylcarbonylphenyl] 2-fluoroprop-2-enoate
CID 155241710
2-[6-[4-[4-[6-(2-Fluoroprop-2-enoyloxy)hexoxy]phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyethyl 2-methylprop-2-enoate
CID 155241845
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-(3,4-dimethylphenoxy)-1-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;methane;1,2,4,5-tetramethylbenzene;1,4,5,8-tetramethylnaphthalene
CID 157305629
Bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenoxy)phenoxy]-1,2-dimethylbenzene;4-[4-[4-(3,4-dimethylphenoxy)phenyl]phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene;4-[4-[4-(3,4-dimethylphenyl)phenyl]phenyl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;3,4,9,10-tetramethyl-3a,12c-dihydroperylene;1,2,4,5-tetramethylbenzene;1,2,5,6-tetramethylnaphthalene;2,3,6,7-tetramethylnaphthalene
CID 157335764

Frequently Asked Questions

What is the IUPAC name of S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate?
The IUPAC name of S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate (CID 54186130) is S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate.
What is the SMILES notation for S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate?
The canonical SMILES for S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate is COc1ccc2cc(C(=O)Sc3cc4c5cc(SC(=O)c6ccc7cc(OC)ccc7c6)c(SC(=O)c6ccc7cc(OC)ccc7c6)cc5c5cc(SC(=O)c6ccc7cc(OC)ccc7c6)c(SC(=O)c6ccc7cc(OC)ccc7c6)cc5c4cc3SC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1.
What is the InChIKey of S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate?
The InChIKey is PFFTXQHDMSAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60O12S6/c1-97-67-25-19-49-31-61(13-7-55(49)37-67)85(91)103-79-43-73-74(44-80(79)104-86(92)62-14-8-56-38-68(98-2)26-20-50(56)32-62)76-46-82(106-88(94)64-16-10-58-40-70(100-4)28-22-52(58)34-64)84(108-90(96)66-18-12-60-42-72(102-6)30-24-54(60)36-66)48-78(76)77-47-83(107-89(95)65-17-11-59-41-71(101-5)29-23-53(59)35-65)81(45-75(73)77)105-87(93)63-15-9-57-39-69(99-3)27-21-51(57)33-63/h7-48H,1-6H3.
What are the key properties of S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate?
S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate has a molecular weight of 1525.86 g/mol, XLogP of 23.71, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,6,7,10,11-pentakis[(6-methoxynaphthalene-2-carbonyl)sulfanyl]triphenylen-2-yl] 6-methoxynaphthalene-2-carbothioate is sourced from PubChem (CID 54186130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).