16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one

C17H12N6OS — CID 829637

IUPAC16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
SMILESO=c1c2c3c(sc2nc2c4ccccc4c4nnnn4n12)CCCC3
InChIInChI=1S/C17H12N6OS/c24-17-13-11-7-3-4-8-12(11)25-16(13)18-14-9-5-1-2-6-10(9)15-19-20-21-23(15)22(14)17/h1-2,5-6H,3-4,7-8H2
InChIKeyNFQYUFPVAVUSFA-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.38
Rot. Bonds

About 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one

16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one (PubChem CID 829637) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one.

Molecular Properties

Compound Name16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
PubChem CID829637
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one
SMILESO=c1c2c3c(sc2nc2c4ccccc4c4nnnn4n12)CCCC3
InChIInChI=1S/C17H12N6OS/c24-17-13-11-7-3-4-8-12(11)25-16(13)18-14-9-5-1-2-6-10(9)15-19-20-21-23(15)22(14)17/h1-2,5-6H,3-4,7-8H2
InChIKeyNFQYUFPVAVUSFA-UHFFFAOYSA-N
XLogP2.38
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
The IUPAC name of 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one (CID 829637) is 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one.
What is the SMILES notation for 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
The canonical SMILES for 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one is O=c1c2c3c(sc2nc2c4ccccc4c4nnnn4n12)CCCC3.
What is the InChIKey of 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
The InChIKey is NFQYUFPVAVUSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c24-17-13-11-7-3-4-8-12(11)25-16(13)18-14-9-5-1-2-6-10(9)15-19-20-21-23(15)22(14)17/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one?
16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one has a molecular weight of 348.39 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thia-1,2,3,4,5,14-hexazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-3,5,7,9,11,13,15(23),17(22)-octaen-24-one is sourced from PubChem (CID 829637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).