5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone

C18H18N6O4S2 — CID 25197807

IUPAC5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone
SMILESO=C1CSCC(=O)Nc2cccc(n2)NC(=O)CSCC(=O)Nc2cccc(n2)N1
InChIInChI=1S/C18H18N6O4S2/c25-15-7-29-9-17(27)23-13-5-2-6-14(20-13)24-18(28)10-30-8-16(26)22-12-4-1-3-11(19-12)21-15/h1-6H,7-10H2,(H2,19,21,22,25,26)(H2,20,23,24,27,28)
InChIKeyIYJAYCBMPMQCFJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.41
Rot. Bonds

About 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone

5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone (PubChem CID 25197807) has the molecular formula C18H18N6O4S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone.

Molecular Properties

Compound Name5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone
PubChem CID25197807
Molecular FormulaC18H18N6O4S2
Molecular Weight446.51 g/mol
Exact Mass446.08
IUPAC Name5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone
SMILESO=C1CSCC(=O)Nc2cccc(n2)NC(=O)CSCC(=O)Nc2cccc(n2)N1
InChIInChI=1S/C18H18N6O4S2/c25-15-7-29-9-17(27)23-13-5-2-6-14(20-13)24-18(28)10-30-8-16(26)22-12-4-1-3-11(19-12)21-15/h1-6H,7-10H2,(H2,19,21,22,25,26)(H2,20,23,24,27,28)
InChIKeyIYJAYCBMPMQCFJ-UHFFFAOYSA-N
XLogP1.41
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone?
The IUPAC name of 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone (CID 25197807) is 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone.
What is the SMILES notation for 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone?
The canonical SMILES for 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone is O=C1CSCC(=O)Nc2cccc(n2)NC(=O)CSCC(=O)Nc2cccc(n2)N1.
What is the InChIKey of 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone?
The InChIKey is IYJAYCBMPMQCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S2/c25-15-7-29-9-17(27)23-13-5-2-6-14(20-13)24-18(28)10-30-8-16(26)22-12-4-1-3-11(19-12)21-15/h1-6H,7-10H2,(H2,19,21,22,25,26)(H2,20,23,24,27,28).
What are the key properties of 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone?
5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone has a molecular weight of 446.51 g/mol, XLogP of 1.41, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dithia-2,8,14,20,25,26-hexazatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-3,7,15,19-tetrone is sourced from PubChem (CID 25197807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).