18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione

C23H28N2O4S2 — CID 102119372

IUPAC18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione
SMILESO=C1CCCC(=O)Nc2ccccc2SCCOCCOCCSc2ccccc2N1
InChIInChI=1S/C23H28N2O4S2/c26-22-10-5-11-23(27)25-19-7-2-4-9-21(19)31-17-15-29-13-12-28-14-16-30-20-8-3-1-6-18(20)24-22/h1-4,6-9H,5,10-17H2,(H,24,26)(H,25,27)
InChIKeyPHNVIWACEUWAQX-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.67
Rot. Bonds

About 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione

18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione (PubChem CID 102119372) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione.

Molecular Properties

Compound Name18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione
PubChem CID102119372
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Name18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione
SMILESO=C1CCCC(=O)Nc2ccccc2SCCOCCOCCSc2ccccc2N1
InChIInChI=1S/C23H28N2O4S2/c26-22-10-5-11-23(27)25-19-7-2-4-9-21(19)31-17-15-29-13-12-28-14-16-30-20-8-3-1-6-18(20)24-22/h1-4,6-9H,5,10-17H2,(H,24,26)(H,25,27)
InChIKeyPHNVIWACEUWAQX-UHFFFAOYSA-N
XLogP4.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione with MolForge

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Related Compounds

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2,5,18,21-tetraoxa-8,15-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
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8-[(2,6-dioxo-3,4,5,7-tetrahydro-1H-1,7-benzodiazonin-8-yl)sulfanyl]-3,4,5,7-tetrahydro-1H-1,7-benzodiazonine-2,6-dione
CID 69330581
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Frequently Asked Questions

What is the IUPAC name of 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione?
The IUPAC name of 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione (CID 102119372) is 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione.
What is the SMILES notation for 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione?
The canonical SMILES for 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione is O=C1CCCC(=O)Nc2ccccc2SCCOCCOCCSc2ccccc2N1.
What is the InChIKey of 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione?
The InChIKey is PHNVIWACEUWAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c26-22-10-5-11-23(27)25-19-7-2-4-9-21(19)31-17-15-29-13-12-28-14-16-30-20-8-3-1-6-18(20)24-22/h1-4,6-9H,5,10-17H2,(H,24,26)(H,25,27).
What are the key properties of 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione?
18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione has a molecular weight of 460.62 g/mol, XLogP of 4.67, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione is sourced from PubChem (CID 102119372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).