3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

C52H35O2PS — CID 164736611

About 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide

3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (PubChem CID 164736611) has the molecular formula C52H35O2PS and a molecular weight of 754.89 g/mol. Its IUPAC name is 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.

Molecular Properties

• Compound Name: 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
• PubChem CID: 164736611
• Molecular Formula: C52H35O2PS
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.21
• IUPAC Name: 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4P(=O)(c4ccccc4)c4cc5oc6ccccc6c5cc43)c21
• InChI: InChI=1S/C52H35O2PS/c1-51(2)39-21-8-6-17-35(39)37-20-14-19-34(50(37)51)32-27-28-42-49(29-32)56-48-26-13-10-23-41(48)52(42)40-22-9-12-25-46(40)55(53,33-15-4-3-5-16-33)47-31-45-38(30-43(47)52)36-18-7-11-24-44(36)54-45/h3-31H,1-2H3
• InChIKey: YOQUZLMMTVYAAK-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 30.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The IUPAC name of 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide (CID 164736611) is 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide.

What is the SMILES notation for 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The canonical SMILES for 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4P(=O)(c4ccccc4)c4cc5oc6ccccc6c5cc43)c21.

What is the InChIKey of 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

The InChIKey is YOQUZLMMTVYAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35O2PS/c1-51(2)39-21-8-6-17-35(39)37-20-14-19-34(50(37)51)32-27-28-42-49(29-32)56-48-26-13-10-23-41(48)52(42)40-22-9-12-25-46(40)55(53,33-15-4-3-5-16-33)47-31-45-38(30-43(47)52)36-18-7-11-24-44(36)54-45/h3-31H,1-2H3.

What are the key properties of 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide?

3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide has a molecular weight of 754.89 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(9,9-dimethylfluoren-1-yl)-14-phenylspiro[10-oxa-14λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene] 14-oxide is sourced from PubChem (CID 164736611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).