3'-(3,5-dipyridin-2-ylphenyl)-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

C53H33N2O3P — CID 164736438

About 3'-(3,5-dipyridin-2-ylphenyl)-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'-(3,5-dipyridin-2-ylphenyl)-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 164736438) has the molecular formula C53H33N2O3P and a molecular weight of 776.83 g/mol. Its IUPAC name is 3'-(3,5-dipyridin-2-ylphenyl)-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'-(3,5-dipyridin-2-ylphenyl)-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: 164736438
• Molecular Formula: C53H33N2O3P
• Molecular Weight: 776.83 g/mol
• Exact Mass: 776.22
• IUPAC Name: 3'-(3,5-dipyridin-2-ylphenyl)-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: O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Oc3cc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)ccc32)c2cc3c(cc21)oc1ccccc13
• InChI: InChI=1S/C53H33N2O3P/c56-59(38-14-2-1-3-15-38)51-23-9-6-18-43(51)53(44-32-40-39-16-4-7-21-47(39)57-49(40)33-52(44)59)41-17-5-8-22-48(41)58-50-31-34(24-25-42(50)53)35-28-36(45-19-10-12-26-54-45)30-37(29-35)46-20-11-13-27-55-46/h1-33H
• InChIKey: WERYRKOLGLSODE-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.83
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-(3,5-dipyridin-2-ylphenyl)-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'-(3,5-dipyridin-2-ylphenyl)-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 164736438) is 3'-(3,5-dipyridin-2-ylphenyl)-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'-(3,5-dipyridin-2-ylphenyl)-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'-(3,5-dipyridin-2-ylphenyl)-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 O=P1(c2ccccc2)c2ccccc2C2(c3ccccc3Oc3cc(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)ccc32)c2cc3c(cc21)oc1ccccc13.

What is the InChIKey of 3'-(3,5-dipyridin-2-ylphenyl)-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 WERYRKOLGLSODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N2O3P/c56-59(38-14-2-1-3-15-38)51-23-9-6-18-43(51)53(44-32-40-39-16-4-7-21-47(39)57-49(40)33-52(44)59)41-17-5-8-22-48(41)58-50-31-34(24-25-42(50)53)35-28-36(45-19-10-12-26-54-45)30-37(29-35)46-20-11-13-27-55-46/h1-33H.

What are the key properties of 3'-(3,5-dipyridin-2-ylphenyl)-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'-(3,5-dipyridin-2-ylphenyl)-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 776.83 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3,5-dipyridin-2-ylphenyl)-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 164736438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).