18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C53H34N4 — CID 163803926

About 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 163803926) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• PubChem CID: 163803926
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6ccccn6)cc(-c6ccccn6)c5)cc4)ccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C53H34N4/c1-3-13-37(14-4-1)52-46-28-27-44-43-17-7-8-20-50(43)57(42-15-5-2-6-16-42)53(44)51(46)45-26-25-38(34-49(45)56-52)35-21-23-36(24-22-35)39-31-40(47-18-9-11-29-54-47)33-41(32-39)48-19-10-12-30-55-48/h1-34H
• InChIKey: NHIWOBGCCAOASV-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 163803926) is 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6ccccn6)cc(-c6ccccn6)c5)cc4)ccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The InChIKey is NHIWOBGCCAOASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-3-13-37(14-4-1)52-46-28-27-44-43-17-7-8-20-50(43)57(42-15-5-2-6-16-42)53(44)51(46)45-26-25-38(34-49(45)56-52)35-21-23-36(24-22-35)39-31-40(47-18-9-11-29-54-47)33-41(32-39)48-19-10-12-30-55-48/h1-34H.

What are the key properties of 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 163803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).