13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene

C59H36N4 — CID 166584633

About 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene

13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene (PubChem CID 166584633) has the molecular formula C59H36N4 and a molecular weight of 800.97 g/mol. Its IUPAC name is 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene.

Molecular Properties

• Compound Name: 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene
• PubChem CID: 166584633
• Molecular Formula: C59H36N4
• Molecular Weight: 800.97 g/mol
• Exact Mass: 800.29
• IUPAC Name: 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7nc(-c8ccccc8)c8ccc9c(c%10ccccc%10n9-c9ccccc9)c8c7c7ccccc67)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C59H36N4/c1-4-14-38(15-5-1)49-33-30-41-28-29-42-31-34-50(61-59(42)58(41)60-49)39-26-24-37(25-27-39)48-36-51-54(45-21-11-10-20-44(45)48)56-47(57(62-51)40-16-6-2-7-17-40)32-35-53-55(56)46-22-12-13-23-52(46)63(53)43-18-8-3-9-19-43/h1-36H
• InChIKey: OGPGLYAOVYQEPU-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.97
LogP ≤ 5	15.40
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 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

The IUPAC name of 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene (CID 166584633) is 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene.

What is the SMILES notation for 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

The canonical SMILES for 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7nc(-c8ccccc8)c8ccc9c(c%10ccccc%10n9-c9ccccc9)c8c7c7ccccc67)cc5)nc4c3n2)cc1.

What is the InChIKey of 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

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

What are the key properties of 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene?

13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene has a molecular weight of 800.97 g/mol, XLogP of 15.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,18-diphenyl-9-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-12,18-diazahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),19,21,23-dodecaene is sourced from PubChem (CID 166584633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).