18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C52H33N5 — CID 166584434

About 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 166584434) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• PubChem CID: 166584434
• Molecular Formula: C52H33N5
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.27
• IUPAC Name: 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• SMILES: c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)ccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc23)cc1
• InChI: InChI=1S/C52H33N5/c1-3-13-36(14-4-1)52-44-33-51-43(41-17-7-8-20-50(41)57(51)39-15-5-2-6-16-39)32-42(44)40-26-25-37(29-47(40)56-52)34-21-23-35(24-22-34)38-30-48(45-18-9-11-27-53-45)55-49(31-38)46-19-10-12-28-54-46/h1-33H
• InChIKey: DFAFLLOOIMQTKJ-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The IUPAC name of 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 166584434) is 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

What is the SMILES notation for 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The canonical SMILES for 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)ccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc23)cc1.

What is the InChIKey of 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The InChIKey is DFAFLLOOIMQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5/c1-3-13-36(14-4-1)52-44-33-51-43(41-17-7-8-20-50(41)57(51)39-15-5-2-6-16-39)32-42(44)40-26-25-37(29-47(40)56-52)34-21-23-35(24-22-34)38-30-48(45-18-9-11-27-53-45)55-49(31-38)46-19-10-12-28-54-46/h1-33H.

What are the key properties of 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 727.87 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 166584434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).