13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene

C26H34N2O4S2 — CID 101460143

IUPAC13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene
SMILESc1c2nc(c3c1CCC3)SCCOCCOCCOCCOCCSc1nc-2cc2c1CCC2
InChIInChI=1S/C26H34N2O4S2/c1-3-19-17-23-24-18-20-4-2-6-22(20)26(28-24)34-16-14-32-12-10-30-8-7-29-9-11-31-13-15-33-25(27-23)21(19)5-1/h17-18H,1-16H2
InChIKeyNQJFYQGHTOYSTJ-UHFFFAOYSA-N
MW502.70 g/mol
LogP4.39
Rot. Bonds

About 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene

13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene (PubChem CID 101460143) has the molecular formula C26H34N2O4S2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene.

Molecular Properties

Compound Name13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene
PubChem CID101460143
Molecular FormulaC26H34N2O4S2
Molecular Weight502.70 g/mol
Exact Mass502.20
IUPAC Name13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene
SMILESc1c2nc(c3c1CCC3)SCCOCCOCCOCCOCCSc1nc-2cc2c1CCC2
InChIInChI=1S/C26H34N2O4S2/c1-3-19-17-23-24-18-20-4-2-6-22(20)26(28-24)34-16-14-32-12-10-30-8-7-29-9-11-31-13-15-33-25(27-23)21(19)5-1/h17-18H,1-16H2
InChIKeyNQJFYQGHTOYSTJ-UHFFFAOYSA-N
XLogP4.39
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene?
The IUPAC name of 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene (CID 101460143) is 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene.
What is the SMILES notation for 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene?
The canonical SMILES for 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene is c1c2nc(c3c1CCC3)SCCOCCOCCOCCOCCSc1nc-2cc2c1CCC2.
What is the InChIKey of 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene?
The InChIKey is NQJFYQGHTOYSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S2/c1-3-19-17-23-24-18-20-4-2-6-22(20)26(28-24)34-16-14-32-12-10-30-8-7-29-9-11-31-13-15-33-25(27-23)21(19)5-1/h17-18H,1-16H2.
What are the key properties of 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene?
13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene has a molecular weight of 502.70 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,19,22-tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene is sourced from PubChem (CID 101460143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).