10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

C55H34N4 — CID 159109169

About 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (PubChem CID 159109169) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• PubChem CID: 159109169
• Molecular Formula: C55H34N4
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.28
• IUPAC Name: 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7c(c6)c6cc8c(-c9ccccc9)nc9ccccc9c8cc6n7-c6ccccc6)c5)nc4c3n2)cc1
• InChI: InChI=1S/C55H34N4/c1-4-13-35(14-5-1)48-28-25-37-23-24-38-26-29-49(57-55(38)54(37)56-48)41-18-12-17-39(31-41)40-27-30-51-45(32-40)46-33-47-44(34-52(46)59(51)42-19-8-3-9-20-42)43-21-10-11-22-50(43)58-53(47)36-15-6-2-7-16-36/h1-34H
• InChIKey: KEGOHLXAZLRMLH-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 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The IUPAC name of 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (CID 159109169) is 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The canonical SMILES for 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7c(c6)c6cc8c(-c9ccccc9)nc9ccccc9c8cc6n7-c6ccccc6)c5)nc4c3n2)cc1.

What is the InChIKey of 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

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

What are the key properties of 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-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 10,21-diphenyl-6-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 159109169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).