5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide

C22H26N8O2S4 — CID 136600230

IUPAC5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide
SMILESCN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)C(C)(C)C1CSC(=N1)N2
InChIInChI=1S/C22H26N8O2S4/c1-22(2)12-8-33-18(25-12)27-20-23-10(14(35-20)16(31)29(3)4)7-11-15(17(32)30(5)6)36-21(24-11)28-19-26-13(22)9-34-19/h8,13H,7,9H2,1-6H3,(H,23,25,27)(H,24,26,28)
InChIKeyDWQYLBUXBHZORT-UHFFFAOYSA-N
MW562.77 g/mol
LogP3.97
Rot. Bonds2

About 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide

5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide (PubChem CID 136600230) has the molecular formula C22H26N8O2S4 and a molecular weight of 562.77 g/mol. Its IUPAC name is 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide.

Molecular Properties

Compound Name5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide
PubChem CID136600230
Molecular FormulaC22H26N8O2S4
Molecular Weight562.77 g/mol
Exact Mass562.11
IUPAC Name5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide
SMILESCN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)C(C)(C)C1CSC(=N1)N2
InChIInChI=1S/C22H26N8O2S4/c1-22(2)12-8-33-18(25-12)27-20-23-10(14(35-20)16(31)29(3)4)7-11-15(17(32)30(5)6)36-21(24-11)28-19-26-13(22)9-34-19/h8,13H,7,9H2,1-6H3,(H,23,25,27)(H,24,26,28)
InChIKeyDWQYLBUXBHZORT-UHFFFAOYSA-N
XLogP3.97
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide?
The IUPAC name of 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide (CID 136600230) is 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide.
What is the SMILES notation for 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide?
The canonical SMILES for 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide is CN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)C(C)(C)C1CSC(=N1)N2.
What is the InChIKey of 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide?
The InChIKey is DWQYLBUXBHZORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S4/c1-22(2)12-8-33-18(25-12)27-20-23-10(14(35-20)16(31)29(3)4)7-11-15(17(32)30(5)6)36-21(24-11)28-19-26-13(22)9-34-19/h8,13H,7,9H2,1-6H3,(H,23,25,27)(H,24,26,28).
What are the key properties of 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide?
5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide has a molecular weight of 562.77 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide is sourced from PubChem (CID 136600230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).