[9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate

C54H56O16S4 — CID 102265505

IUPAC[9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
SMILESO=C(Oc1ccc2c(=C3SC=CS3)c3cc(OC(=O)c4ccc5c(c4)OCCOCCOCCOCCOCCO5)ccc3c(=C3SC=CS3)c2c1)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C54H56O16S4/c55-51(37-1-7-45-47(33-37)67-27-23-63-19-15-59-11-9-57-13-17-61-21-25-65-45)69-39-3-5-41-43(35-39)49(53-71-29-30-72-53)42-6-4-40(36-44(42)50(41)54-73-31-32-74-54)70-52(56)38-2-8-46-48(34-38)68-28-24-64-20-16-60-12-10-58-14-18-62-22-26-66-46/h1-8,29-36H,9-28H2
InChIKeyYUUUZTJCVNBRIQ-UHFFFAOYSA-N
MW1089.29 g/mol
LogP8.14
Rot. Bonds4

About [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate

[9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate (PubChem CID 102265505) has the molecular formula C54H56O16S4 and a molecular weight of 1089.29 g/mol. Its IUPAC name is [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate.

Molecular Properties

Compound Name[9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
PubChem CID102265505
Molecular FormulaC54H56O16S4
Molecular Weight1089.29 g/mol
Exact Mass1088.25
IUPAC Name[9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
SMILESO=C(Oc1ccc2c(=C3SC=CS3)c3cc(OC(=O)c4ccc5c(c4)OCCOCCOCCOCCOCCO5)ccc3c(=C3SC=CS3)c2c1)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C54H56O16S4/c55-51(37-1-7-45-47(33-37)67-27-23-63-19-15-59-11-9-57-13-17-61-21-25-65-45)69-39-3-5-41-43(35-39)49(53-71-29-30-72-53)42-6-4-40(36-44(42)50(41)54-73-31-32-74-54)70-52(56)38-2-8-46-48(34-38)68-28-24-64-20-16-60-12-10-58-14-18-62-22-26-66-46/h1-8,29-36H,9-28H2
InChIKeyYUUUZTJCVNBRIQ-UHFFFAOYSA-N
XLogP8.14
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.29
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
(3-aminonaphthalen-2-yl) 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate
CID 101451112
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414
(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55374508
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7920028
2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
CID 78829908
(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55364102

Frequently Asked Questions

What is the IUPAC name of [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
The IUPAC name of [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate (CID 102265505) is [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate.
What is the SMILES notation for [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
The canonical SMILES for [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate is O=C(Oc1ccc2c(=C3SC=CS3)c3cc(OC(=O)c4ccc5c(c4)OCCOCCOCCOCCOCCO5)ccc3c(=C3SC=CS3)c2c1)c1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
The InChIKey is YUUUZTJCVNBRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56O16S4/c55-51(37-1-7-45-47(33-37)67-27-23-63-19-15-59-11-9-57-13-17-61-21-25-65-45)69-39-3-5-41-43(35-39)49(53-71-29-30-72-53)42-6-4-40(36-44(42)50(41)54-73-31-32-74-54)70-52(56)38-2-8-46-48(34-38)68-28-24-64-20-16-60-12-10-58-14-18-62-22-26-66-46/h1-8,29-36H,9-28H2.
What are the key properties of [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate?
[9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate has a molecular weight of 1089.29 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis(1,3-dithiol-2-ylidene)-6-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyloxy)anthracen-2-yl] 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carboxylate is sourced from PubChem (CID 102265505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).