16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene

C53H34N4 — CID 153020194

About 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene

16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene (PubChem CID 153020194) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene
• PubChem CID: 153020194
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene
• SMILES: c1ccc(-c2nc3ccc(-c4ccc(-c5cc(-c6ccccn6)cc(-c6ccccn6)c5)cc4)cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1
• InChI: InChI=1S/C53H34N4/c1-3-13-37(14-4-1)53-47-33-46-43-17-7-8-20-51(43)57(42-15-5-2-6-16-42)52(46)34-44(47)45-32-38(25-26-50(45)56-53)35-21-23-36(24-22-35)39-29-40(48-18-9-11-27-54-48)31-41(30-39)49-19-10-12-28-55-49/h1-34H
• InChIKey: VBTUUYLDRZEKRA-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 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene?

The IUPAC name of 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene (CID 153020194) is 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene.

What is the SMILES notation for 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene?

The canonical SMILES for 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene is c1ccc(-c2nc3ccc(-c4ccc(-c5cc(-c6ccccn6)cc(-c6ccccn6)c5)cc4)cc3c3cc4c(cc23)c2ccccc2n4-c2ccccc2)cc1.

What is the InChIKey of 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene?

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

What are the key properties of 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene?

16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-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 16-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17,20-decaene is sourced from PubChem (CID 153020194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).