15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

C54H34N6 — CID 58454060

About 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (PubChem CID 58454060) has the molecular formula C54H34N6 and a molecular weight of 766.91 g/mol. Its IUPAC name is 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
• PubChem CID: 58454060
• Molecular Formula: C54H34N6
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.28
• IUPAC Name: 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2c(-c3ccccc3)n(-c3cccc(-c4ccncc4)n3)c3c4ccccc4c4cc(-c5ccc(-c6cn7cccnc7n6)cc5)c5ccccc5c4c23)cc1
• InChI: InChI=1S/C54H34N6/c1-3-13-38(14-4-1)49-51-50-42-19-9-7-17-40(42)44(35-23-25-36(26-24-35)47-34-59-32-12-29-56-54(59)58-47)33-45(50)41-18-8-10-20-43(41)53(51)60(52(49)39-15-5-2-6-16-39)48-22-11-21-46(57-48)37-27-30-55-31-28-37/h1-34H
• InChIKey: RFFRWTJRPFMTQM-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 60.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?

The IUPAC name of 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (CID 58454060) is 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.

What is the SMILES notation for 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?

The canonical SMILES for 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is c1ccc(-c2c(-c3ccccc3)n(-c3cccc(-c4ccncc4)n3)c3c4ccccc4c4cc(-c5ccc(-c6cn7cccnc7n6)cc5)c5ccccc5c4c23)cc1.

What is the InChIKey of 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?

The InChIKey is RFFRWTJRPFMTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6/c1-3-13-38(14-4-1)49-51-50-42-19-9-7-17-40(42)44(35-23-25-36(26-24-35)47-34-59-32-12-29-56-54(59)58-47)33-45(50)41-18-8-10-20-43(41)53(51)60(52(49)39-15-5-2-6-16-39)48-22-11-21-46(57-48)37-27-30-55-31-28-37/h1-34H.

What are the key properties of 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?

15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene has a molecular weight of 766.91 g/mol, XLogP of 13.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3,4-diphenyl-5-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 58454060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).