12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene

C52H40S4 — CID 102213835

IUPAC12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene
SMILESc1ccc2c(c1)-c1ccc(cc1)SCc1ccc(cc1)CSc1ccc(cc1)-c1ccccc1-c1ccc(cc1)SCc1ccc(cc1)CSc1ccc-2cc1
InChIInChI=1S/C52H40S4/c1-2-6-50-42-19-27-46(28-20-42)54-34-38-13-15-40(16-14-38)36-56-48-31-23-44(24-32-48)52-8-4-3-7-51(52)43-21-29-47(30-22-43)55-35-39-11-9-37(10-12-39)33-53-45-25-17-41(18-26-45)49(50)5-1/h1-32H,33-36H2
InChIKeyOEEWOQJIQDCTHR-UHFFFAOYSA-N
MW793.16 g/mol
LogP15.84
Rot. Bonds

About 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene

12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene (PubChem CID 102213835) has the molecular formula C52H40S4 and a molecular weight of 793.16 g/mol. Its IUPAC name is 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene.

Molecular Properties

Compound Name12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene
PubChem CID102213835
Molecular FormulaC52H40S4
Molecular Weight793.16 g/mol
Exact Mass792.20
IUPAC Name12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene
SMILESc1ccc2c(c1)-c1ccc(cc1)SCc1ccc(cc1)CSc1ccc(cc1)-c1ccccc1-c1ccc(cc1)SCc1ccc(cc1)CSc1ccc-2cc1
InChIInChI=1S/C52H40S4/c1-2-6-50-42-19-27-46(28-20-42)54-34-38-13-15-40(16-14-38)36-56-48-31-23-44(24-32-48)52-8-4-3-7-51(52)43-21-29-47(30-22-43)55-35-39-11-9-37(10-12-39)33-53-45-25-17-41(18-26-45)49(50)5-1/h1-32H,33-36H2
InChIKeyOEEWOQJIQDCTHR-UHFFFAOYSA-N
XLogP15.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.16
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene?
The IUPAC name of 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene (CID 102213835) is 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene.
What is the SMILES notation for 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene?
The canonical SMILES for 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene is c1ccc2c(c1)-c1ccc(cc1)SCc1ccc(cc1)CSc1ccc(cc1)-c1ccccc1-c1ccc(cc1)SCc1ccc(cc1)CSc1ccc-2cc1.
What is the InChIKey of 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene?
The InChIKey is OEEWOQJIQDCTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40S4/c1-2-6-50-42-19-27-46(28-20-42)54-34-38-13-15-40(16-14-38)36-56-48-31-23-44(24-32-48)52-8-4-3-7-51(52)43-21-29-47(30-22-43)55-35-39-11-9-37(10-12-39)33-53-45-25-17-41(18-26-45)49(50)5-1/h1-32H,33-36H2.
What are the key properties of 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene?
12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene has a molecular weight of 793.16 g/mol, XLogP of 15.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,19,34,41-tetrathianonacyclo[40.2.2.28,11.214,17.220,23.230,33.236,39.02,7.024,29]hexapentaconta-1(44),2,4,6,8(56),9,11(55),14(54),15,17(53),20(52),21,23(51),24,26,28,30,32,36,38,42,45,47,49-tetracosaene is sourced from PubChem (CID 102213835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).