5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane

C36H60S6 — CID 138752564

IUPAC5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane
SMILESC1SCC2CC3CSCC4CC5CSCC6CC1CC(CSCC1CC(CSCC(C2)C3)CC(CSCC(C5)C4)C1)C6
InChIInChI=1S/C36H60S6/c1-25-2-27-3-26(1)14-38-17-29-5-31-9-33(7-29)22-42-24-36-11-34(18-39-15-27)10-35(12-36)23-41-21-32-6-28(16-37-13-25)4-30(8-32)19-40-20-31/h25-36H,1-24H2
InChIKeyURFSBXKDWDVHTE-UHFFFAOYSA-N
MW685.28 g/mol
LogP10.56
Rot. Bonds

About 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane

5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane (PubChem CID 138752564) has the molecular formula C36H60S6 and a molecular weight of 685.28 g/mol. Its IUPAC name is 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane.

Molecular Properties

Compound Name5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane
PubChem CID138752564
Molecular FormulaC36H60S6
Molecular Weight685.28 g/mol
Exact Mass684.30
IUPAC Name5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane
SMILESC1SCC2CC3CSCC4CC5CSCC6CC1CC(CSCC1CC(CSCC(C2)C3)CC(CSCC(C5)C4)C1)C6
InChIInChI=1S/C36H60S6/c1-25-2-27-3-26(1)14-38-17-29-5-31-9-33(7-29)22-42-24-36-11-34(18-39-15-27)10-35(12-36)23-41-21-32-6-28(16-37-13-25)4-30(8-32)19-40-20-31/h25-36H,1-24H2
InChIKeyURFSBXKDWDVHTE-UHFFFAOYSA-N
XLogP10.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.28
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane?
The IUPAC name of 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane (CID 138752564) is 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane.
What is the SMILES notation for 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane?
The canonical SMILES for 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane is C1SCC2CC3CSCC4CC5CSCC6CC1CC(CSCC1CC(CSCC(C2)C3)CC(CSCC(C5)C4)C1)C6.
What is the InChIKey of 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane?
The InChIKey is URFSBXKDWDVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60S6/c1-25-2-27-3-26(1)14-38-17-29-5-31-9-33(7-29)22-42-24-36-11-34(18-39-15-27)10-35(12-36)23-41-21-32-6-28(16-37-13-25)4-30(8-32)19-40-20-31/h25-36H,1-24H2.
What are the key properties of 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane?
5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane has a molecular weight of 685.28 g/mol, XLogP of 10.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,21,29,34,39-hexathiaheptacyclo[15.15.3.39,25.13,31.17,11.115,19.123,27]dotetracontane is sourced from PubChem (CID 138752564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).