21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C59H36N4 — CID 146408697

About 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 146408697) has the molecular formula C59H36N4 and a molecular weight of 800.96 g/mol. Its IUPAC name is 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 146408697
• Molecular Formula: C59H36N4
• Molecular Weight: 800.96 g/mol
• Exact Mass: 800.29
• IUPAC Name: 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5ccc(-c6ccc7cc(-c8cc9cccnc9c9ncccc89)ccc7n6)cc5)nc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C59H36N4/c1-3-14-42(15-4-1)59(43-16-5-2-6-17-43)51-21-9-7-18-44(51)49-35-50-48(36-52(49)59)45-19-8-10-22-55(45)63-56(50)38-25-23-37(24-26-38)53-30-28-40-33-39(27-29-54(40)62-53)47-34-41-13-11-31-60-57(41)58-46(47)20-12-32-61-58/h1-36H
• InChIKey: NHPQQNOZGZUCNM-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.96
LogP ≤ 5	14.40
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 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 146408697) is 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(-c5ccc(-c6ccc7cc(-c8cc9cccnc9c9ncccc89)ccc7n6)cc5)nc5ccccc5c4cc32)cc1.

What is the InChIKey of 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is NHPQQNOZGZUCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4/c1-3-14-42(15-4-1)59(43-16-5-2-6-17-43)51-21-9-7-18-44(51)49-35-50-48(36-52(49)59)45-19-8-10-22-55(45)63-56(50)38-25-23-37(24-26-38)53-30-28-40-33-39(27-29-54(40)62-53)47-34-41-13-11-31-60-57(41)58-46(47)20-12-32-61-58/h1-36H.

What are the key properties of 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 800.96 g/mol, XLogP of 14.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 146408697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).