8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C54H37N3OP+ — CID 134395933

About 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 134395933) has the molecular formula C54H37N3OP+ and a molecular weight of 774.88 g/mol. Its IUPAC name is 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 134395933
• Molecular Formula: C54H37N3OP+
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.27
• IUPAC Name: 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: O[P+]1(c2cccc(-c3ccccc3)c2)C2=C(c3ccccc3N(c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C54H37N3OP/c58-59(43-27-17-24-40(35-43)37-18-4-1-5-19-37)51-33-15-12-30-46(51)52-44-28-10-13-31-49(44)57(50-32-14-11-29-45(50)53(52)59)42-26-16-25-41(34-42)54-55-47(38-20-6-2-7-21-38)36-48(56-54)39-22-8-3-9-23-39/h1-36,58H/q+1
• InChIKey: KYSBLCYZDUSNKM-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 134395933) is 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is O[P+]1(c2cccc(-c3ccccc3)c2)C2=C(c3ccccc3N(c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c3ccccc32)c2ccccc21.

What is the InChIKey of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is KYSBLCYZDUSNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3OP/c58-59(43-27-17-24-40(35-43)37-18-4-1-5-19-37)51-33-15-12-30-46(51)52-44-28-10-13-31-49(44)57(50-32-14-11-29-45(50)53(52)59)42-26-16-25-41(34-42)54-55-47(38-20-6-2-7-21-38)36-48(56-54)39-22-8-3-9-23-39/h1-36,58H/q+1.

What are the key properties of 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 774.88 g/mol, XLogP of 12.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-hydroxy-22-(3-phenylphenyl)-8-aza-22-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 134395933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).