54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene

C56H40S6 — CID 132511127

IUPAC54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene
SMILESc1cc2c3cc1CCc1ccc(cc1-c1ccc(s1)-c1ccc(s1)-c1ccc(s1)-c1cc4ccc1CCc1ccc(c(c1)-c1ccc(s1)-c1ccc(s1)-c1ccc-3s1)CC4)CC2
InChIInChI=1S/C56H40S6/c1-9-37-14-6-34-2-10-38-13-5-33(1)29-41(37)45-17-21-49(57-45)53-25-26-55(61-53)51-23-19-47(59-51)43-31-35-3-11-39(43)15-7-36-4-12-40(16-8-35)44(32-36)48-20-24-52(60-48)56-28-27-54(62-56)50-22-18-46(58-50)42(38)30-34/h1-4,9-12,17-32H,5-8,13-16H2
InChIKeyXRDUKBUBQFWHQR-UHFFFAOYSA-N
MW905.34 g/mol
LogP17.47
Rot. Bonds

About 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene

54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene (PubChem CID 132511127) has the molecular formula C56H40S6 and a molecular weight of 905.34 g/mol. Its IUPAC name is 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene.

Molecular Properties

Compound Name54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene
PubChem CID132511127
Molecular FormulaC56H40S6
Molecular Weight905.34 g/mol
Exact Mass904.15
IUPAC Name54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene
SMILESc1cc2c3cc1CCc1ccc(cc1-c1ccc(s1)-c1ccc(s1)-c1ccc(s1)-c1cc4ccc1CCc1ccc(c(c1)-c1ccc(s1)-c1ccc(s1)-c1ccc-3s1)CC4)CC2
InChIInChI=1S/C56H40S6/c1-9-37-14-6-34-2-10-38-13-5-33(1)29-41(37)45-17-21-49(57-45)53-25-26-55(61-53)51-23-19-47(59-51)43-31-35-3-11-39(43)15-7-36-4-12-40(16-8-35)44(32-36)48-20-24-52(60-48)56-28-27-54(62-56)50-22-18-46(58-50)42(38)30-34/h1-4,9-12,17-32H,5-8,13-16H2
InChIKeyXRDUKBUBQFWHQR-UHFFFAOYSA-N
XLogP17.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.34
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene?
The IUPAC name of 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene (CID 132511127) is 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene.
What is the SMILES notation for 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene?
The canonical SMILES for 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene is c1cc2c3cc1CCc1ccc(cc1-c1ccc(s1)-c1ccc(s1)-c1ccc(s1)-c1cc4ccc1CCc1ccc(c(c1)-c1ccc(s1)-c1ccc(s1)-c1ccc-3s1)CC4)CC2.
What is the InChIKey of 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene?
The InChIKey is XRDUKBUBQFWHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40S6/c1-9-37-14-6-34-2-10-38-13-5-33(1)29-41(37)45-17-21-49(57-45)53-25-26-55(61-53)51-23-19-47(59-51)43-31-35-3-11-39(43)15-7-36-4-12-40(16-8-35)44(32-36)48-20-24-52(60-48)56-28-27-54(62-56)50-22-18-46(58-50)42(38)30-34/h1-4,9-12,17-32H,5-8,13-16H2.
What are the key properties of 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene?
54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene has a molecular weight of 905.34 g/mol, XLogP of 17.47, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 54,55,56,60,61,62-hexathiatridecacyclo[40.8.2.216,25.12,48.13,6.17,10.111,14.115,19.128,31.132,35.136,39.022,27.040,45]dohexaconta-1,3,5,7,9,11,13,15,17,19(59),22(27),23,25,28,30,32,34,36,38,40(45),41,43,48(53),49-tetracosaene is sourced from PubChem (CID 132511127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).