9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C55H34N4 — CID 163507734

About 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 163507734) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
• PubChem CID: 163507734
• Molecular Formula: C55H34N4
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.28
• IUPAC Name: 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7nc(-c8ccccc8)c8c(ccc9c8c8ccccc8n9-c8ccccc8)c7c6)c5)nc4c3n2)cc1
• InChI: InChI=1S/C55H34N4/c1-4-13-35(14-5-1)46-29-25-37-23-24-38-26-30-47(57-55(38)54(37)56-46)41-18-12-17-39(33-41)40-27-31-48-45(34-40)43-28-32-50-51(52(43)53(58-48)36-15-6-2-7-16-36)44-21-10-11-22-49(44)59(50)42-19-8-3-9-20-42/h1-34H
• InChIKey: CZYYCXUZYCJAQO-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	14.25
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 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The IUPAC name of 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 163507734) is 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

What is the SMILES notation for 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The canonical SMILES for 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7nc(-c8ccccc8)c8c(ccc9c8c8ccccc8n9-c8ccccc8)c7c6)c5)nc4c3n2)cc1.

What is the InChIKey of 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The InChIKey is CZYYCXUZYCJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c1-4-13-35(14-5-1)46-29-25-37-23-24-38-26-30-47(57-55(38)54(37)56-46)41-18-12-17-39(33-41)40-27-31-48-45(34-40)43-28-32-50-51(52(43)53(58-48)36-15-6-2-7-16-36)44-21-10-11-22-49(44)59(50)42-19-8-3-9-20-42/h1-34H.

What are the key properties of 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 750.91 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 163507734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).