21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene

C28H20S6 — CID 10984460

IUPAC21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene
SMILESc1cc2sc3ccc4sc5ccc6sc7cc6c5c4c3c2c2cc(sc12)CSCCCCSC7
InChIInChI=1S/C28H20S6/c1-2-10-30-14-16-12-18-20(32-16)4-6-22-26(18)28-24(34-22)8-7-23-27(28)25-17-11-15(13-29-9-1)31-19(17)3-5-21(25)33-23/h3-8,11-12H,1-2,9-10,13-14H2
InChIKeyNFZHXEYGRXVLLB-UHFFFAOYSA-N
MW548.87 g/mol
LogP11.11
Rot. Bonds

About 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene

21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene (PubChem CID 10984460) has the molecular formula C28H20S6 and a molecular weight of 548.87 g/mol. Its IUPAC name is 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene.

Molecular Properties

Compound Name21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene
PubChem CID10984460
Molecular FormulaC28H20S6
Molecular Weight548.87 g/mol
Exact Mass547.99
IUPAC Name21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene
SMILESc1cc2sc3ccc4sc5ccc6sc7cc6c5c4c3c2c2cc(sc12)CSCCCCSC7
InChIInChI=1S/C28H20S6/c1-2-10-30-14-16-12-18-20(32-16)4-6-22-26(18)28-24(34-22)8-7-23-27(28)25-17-11-15(13-29-9-1)31-19(17)3-5-21(25)33-23/h3-8,11-12H,1-2,9-10,13-14H2
InChIKeyNFZHXEYGRXVLLB-UHFFFAOYSA-N
XLogP11.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.87
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene?
The IUPAC name of 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene (CID 10984460) is 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene.
What is the SMILES notation for 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene?
The canonical SMILES for 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene is c1cc2sc3ccc4sc5ccc6sc7cc6c5c4c3c2c2cc(sc12)CSCCCCSC7.
What is the InChIKey of 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene?
The InChIKey is NFZHXEYGRXVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20S6/c1-2-10-30-14-16-12-18-20(32-16)4-6-22-26(18)28-24(34-22)8-7-23-27(28)25-17-11-15(13-29-9-1)31-19(17)3-5-21(25)33-23/h3-8,11-12H,1-2,9-10,13-14H2.
What are the key properties of 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene?
21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene has a molecular weight of 548.87 g/mol, XLogP of 11.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,26,31,32,33,34-hexathiaoctacyclo[26.2.1.14,7.110,13.116,19.05,30.06,11.012,17]tetratriaconta-1(30),2,4,6,8,10,12,14,16,18,28-undecaene is sourced from PubChem (CID 10984460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).