21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene

C27H18S6 — CID 11135278

IUPAC21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene
SMILESc1cc2sc3ccc4sc5ccc6sc7cc6c5c4c3c2c2cc(sc12)CSCCCSC7
InChIInChI=1S/C27H18S6/c1-8-28-12-14-10-16-18(30-14)2-4-20-24(16)26-22(32-20)6-7-23-27(26)25-17-11-15(13-29-9-1)31-19(17)3-5-21(25)33-23/h2-7,10-11H,1,8-9,12-13H2
InChIKeyWPWXNZSZPJJIKD-UHFFFAOYSA-N
MW534.84 g/mol
LogP10.72
Rot. Bonds

About 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene

21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene (PubChem CID 11135278) has the molecular formula C27H18S6 and a molecular weight of 534.84 g/mol. Its IUPAC name is 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene.

Molecular Properties

Compound Name21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene
PubChem CID11135278
Molecular FormulaC27H18S6
Molecular Weight534.84 g/mol
Exact Mass533.97
IUPAC Name21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene
SMILESc1cc2sc3ccc4sc5ccc6sc7cc6c5c4c3c2c2cc(sc12)CSCCCSC7
InChIInChI=1S/C27H18S6/c1-8-28-12-14-10-16-18(30-14)2-4-20-24(16)26-22(32-20)6-7-23-27(26)25-17-11-15(13-29-9-1)31-19(17)3-5-21(25)33-23/h2-7,10-11H,1,8-9,12-13H2
InChIKeyWPWXNZSZPJJIKD-UHFFFAOYSA-N
XLogP10.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.84
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene?
The IUPAC name of 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene (CID 11135278) is 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene.
What is the SMILES notation for 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene?
The canonical SMILES for 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene is c1cc2sc3ccc4sc5ccc6sc7cc6c5c4c3c2c2cc(sc12)CSCCCSC7.
What is the InChIKey of 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene?
The InChIKey is WPWXNZSZPJJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18S6/c1-8-28-12-14-10-16-18(30-14)2-4-20-24(16)26-22(32-20)6-7-23-27(26)25-17-11-15(13-29-9-1)31-19(17)3-5-21(25)33-23/h2-7,10-11H,1,8-9,12-13H2.
What are the key properties of 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene?
21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene has a molecular weight of 534.84 g/mol, XLogP of 10.72, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,25,30,31,32,33-hexathiaoctacyclo[25.2.1.14,7.110,13.116,19.05,29.06,11.012,17]tritriaconta-1(29),2,4,6,8,10,12,14,16,18,27-undecaene is sourced from PubChem (CID 11135278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).