6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

C56H76O8S4 — CID 101033119

IUPAC6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCCCCCOc1cc2c3cc(OC)c(OCCCCCCOC(=O)C4=CSC(=C5SC=CS5)S4)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C56H76O8S4/c1-6-10-14-20-26-60-49-36-43-41-34-47(58-5)48(59-30-24-18-19-25-31-64-54(57)53-40-67-56(68-53)55-65-32-33-66-55)35-42(41)44-37-50(61-27-21-15-11-7-2)52(63-29-23-17-13-9-4)39-46(44)45(43)38-51(49)62-28-22-16-12-8-3/h32-40H,6-31H2,1-5H3
InChIKeyFGOXCONXSLJXFS-UHFFFAOYSA-N
MW1005.48 g/mol
LogP17.87
Rot. Bonds34

About 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate

6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 101033119) has the molecular formula C56H76O8S4 and a molecular weight of 1005.48 g/mol. Its IUPAC name is 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Name6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID101033119
Molecular FormulaC56H76O8S4
Molecular Weight1005.48 g/mol
Exact Mass1004.44
IUPAC Name6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
SMILESCCCCCCOc1cc2c3cc(OC)c(OCCCCCCOC(=O)C4=CSC(=C5SC=CS5)S4)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C56H76O8S4/c1-6-10-14-20-26-60-49-36-43-41-34-47(58-5)48(59-30-24-18-19-25-31-64-54(57)53-40-67-56(68-53)55-65-32-33-66-55)35-42(41)44-37-50(61-27-21-15-11-7-2)52(63-29-23-17-13-9-4)39-46(44)45(43)38-51(49)62-28-22-16-12-8-3/h32-40H,6-31H2,1-5H3
InChIKeyFGOXCONXSLJXFS-UHFFFAOYSA-N
XLogP17.87
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.48
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate with MolForge

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Related Compounds

2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033116
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
CID 122383547
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916

Frequently Asked Questions

What is the IUPAC name of 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate (CID 101033119) is 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is CCCCCCOc1cc2c3cc(OC)c(OCCCCCCOC(=O)C4=CSC(=C5SC=CS5)S4)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is FGOXCONXSLJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76O8S4/c1-6-10-14-20-26-60-49-36-43-41-34-47(58-5)48(59-30-24-18-19-25-31-64-54(57)53-40-67-56(68-53)55-65-32-33-66-55)35-42(41)44-37-50(61-27-21-15-11-7-2)52(63-29-23-17-13-9-4)39-46(44)45(43)38-51(49)62-28-22-16-12-8-3/h32-40H,6-31H2,1-5H3.
What are the key properties of 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate?
6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 1005.48 g/mol, XLogP of 17.87, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 101033119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).