11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]

C35H20N2O2S2+2 — CID 164809145

About 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]

11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene] (PubChem CID 164809145) has the molecular formula C35H20N2O2S2+2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene].

Molecular Properties

• Compound Name: 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]
• PubChem CID: 164809145
• Molecular Formula: C35H20N2O2S2+2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.10
• IUPAC Name: 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]
• SMILES: c1ccc2cc3c(cc2c1)OC1(Oc2cc4ccccc4cc2-c2sc4ccccc4[n+]21)[n+]1c-3sc2ccccc21
• InChI: InChI=1S/C35H20N2O2S2/c1-3-11-23-19-29-25(17-21(23)9-1)33-36(27-13-5-7-15-31(27)40-33)35(38-29)37-28-14-6-8-16-32(28)41-34(37)26-18-22-10-2-4-12-24(22)20-30(26)39-35/h1-20H/q+2
• InChIKey: URLDOYGUAMNPEC-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 26.22 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	8.23
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 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]?

The IUPAC name of 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene] (CID 164809145) is 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene].

What is the SMILES notation for 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]?

The canonical SMILES for 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene] is c1ccc2cc3c(cc2c1)OC1(Oc2cc4ccccc4cc2-c2sc4ccccc4[n+]21)[n+]1c-3sc2ccccc21.

What is the InChIKey of 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]?

The InChIKey is URLDOYGUAMNPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2O2S2/c1-3-11-23-19-29-25(17-21(23)9-1)33-36(27-13-5-7-15-31(27)40-33)35(38-29)37-28-14-6-8-16-32(28)41-34(37)26-18-22-10-2-4-12-24(22)20-30(26)39-35/h1-20H/q+2.

What are the key properties of 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene]?

11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene] has a molecular weight of 564.69 g/mol, XLogP of 8.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11'-spirobi[12-oxa-3-thia-10-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene] is sourced from PubChem (CID 164809145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).