spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]

C35H20N2OS3+2 — CID 91290579

About spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]

spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] (PubChem CID 91290579) has the molecular formula C35H20N2OS3+2 and a molecular weight of 580.76 g/mol. Its IUPAC name is spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene].

Molecular Properties

• Compound Name: spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
• PubChem CID: 91290579
• Molecular Formula: C35H20N2OS3+2
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.07
• IUPAC Name: spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]
• SMILES: c1ccc2c3c(ccc2c1)OC1(Sc2ccc4ccccc4c2-c2sc4ccccc4[n+]21)[n+]1c-3sc2ccccc21
• InChI: InChI=1S/C35H20N2OS3/c1-3-11-23-21(9-1)17-19-27-31(23)33-36(25-13-5-7-15-28(25)39-33)35(38-27)37-26-14-6-8-16-29(26)40-34(37)32-24-12-4-2-10-22(24)18-20-30(32)41-35/h1-20H/q+2
• InChIKey: BSBPDWIRDJZFPH-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 16.99 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

The IUPAC name of spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] (CID 91290579) is spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene].

What is the SMILES notation for spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

The canonical SMILES for spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] is c1ccc2c3c(ccc2c1)OC1(Sc2ccc4ccccc4c2-c2sc4ccccc4[n+]21)[n+]1c-3sc2ccccc21.

What is the InChIKey of spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

The InChIKey is BSBPDWIRDJZFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2OS3/c1-3-11-23-21(9-1)17-19-27-31(23)33-36(25-13-5-7-15-28(25)39-33)35(38-27)37-26-14-6-8-16-29(26)40-34(37)32-24-12-4-2-10-22(24)18-20-30(32)41-35/h1-20H/q+2.

What are the key properties of spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene]?

spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] has a molecular weight of 580.76 g/mol, XLogP of 8.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene-11,11'-3,12-dithia-10-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene] is sourced from PubChem (CID 91290579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).