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'-xanthene] 14-oxide

C52H35O3P — CID 164736526

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'-xanthene] 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'-xanthene] 14-oxide (PubChem CID 164736526) has the molecular formula C52H35O3P and a molecular weight of 738.82 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'-xanthene] 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'-xanthene] 14-oxide
• PubChem CID: 164736526
• Molecular Formula: C52H35O3P
• Molecular Weight: 738.82 g/mol
• Exact Mass: 738.23
• 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'-xanthene] 14-oxide
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4P(=O)(c4ccccc4)c4cc5oc6ccccc6c5cc43)c21
• InChI: InChI=1S/C52H35O3P/c1-51(2)39-21-8-6-17-35(39)37-20-14-19-34(50(37)51)32-27-28-41-47(29-32)55-45-25-12-9-22-40(45)52(41)42-23-10-13-26-48(42)56(53,33-15-4-3-5-16-33)49-31-46-38(30-43(49)52)36-18-7-11-24-44(36)54-46/h3-31H,1-2H3
• InChIKey: UKANCVBGGUZYHV-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.82
LogP ≤ 5	12.00
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'-xanthene] 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'-xanthene] 14-oxide (CID 164736526) 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'-xanthene] 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'-xanthene] 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'-xanthene] 14-oxide is CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4P(=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'-xanthene] 14-oxide?

The InChIKey is UKANCVBGGUZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35O3P/c1-51(2)39-21-8-6-17-35(39)37-20-14-19-34(50(37)51)32-27-28-41-47(29-32)55-45-25-12-9-22-40(45)52(41)42-23-10-13-26-48(42)56(53,33-15-4-3-5-16-33)49-31-46-38(30-43(49)52)36-18-7-11-24-44(36)54-46/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'-xanthene] 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'-xanthene] 14-oxide has a molecular weight of 738.82 g/mol, XLogP of 12.00, 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'-xanthene] 14-oxide is sourced from PubChem (CID 164736526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).