8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene

C18H16N4O2S2 — CID 177088458

IUPAC8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene
SMILESc1ccc2c(c1)OCCSSCCOc1ccccc1-c1nnc-2nn1
InChIInChI=1S/C18H16N4O2S2/c1-3-7-15-13(5-1)17-19-21-18(22-20-17)14-6-2-4-8-16(14)24-10-12-26-25-11-9-23-15/h1-8H,9-12H2
InChIKeyAOXUNGSSRLOMDI-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.75
Rot. Bonds

About 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene

8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene (PubChem CID 177088458) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene.

Molecular Properties

Compound Name8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene
PubChem CID177088458
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene
SMILESc1ccc2c(c1)OCCSSCCOc1ccccc1-c1nnc-2nn1
InChIInChI=1S/C18H16N4O2S2/c1-3-7-15-13(5-1)17-19-21-18(22-20-17)14-6-2-4-8-16(14)24-10-12-26-25-11-9-23-15/h1-8H,9-12H2
InChIKeyAOXUNGSSRLOMDI-UHFFFAOYSA-N
XLogP3.75
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene?
The IUPAC name of 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene (CID 177088458) is 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene.
What is the SMILES notation for 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene?
The canonical SMILES for 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene is c1ccc2c(c1)OCCSSCCOc1ccccc1-c1nnc-2nn1.
What is the InChIKey of 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene?
The InChIKey is AOXUNGSSRLOMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-3-7-15-13(5-1)17-19-21-18(22-20-17)14-6-2-4-8-16(14)24-10-12-26-25-11-9-23-15/h1-8H,9-12H2.
What are the key properties of 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene?
8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene has a molecular weight of 384.49 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15-dioxa-11,12-dithia-23,24,25,26-tetrazatetracyclo[20.2.2.02,7.016,21]hexacosa-1(25),2,4,6,16,18,20,22(26),23-nonaene is sourced from PubChem (CID 177088458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).