22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C65H39N3 — CID 121475247

About 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 121475247) has the molecular formula C65H39N3 and a molecular weight of 862.05 g/mol. Its IUPAC name is 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 121475247
• Molecular Formula: C65H39N3
• Molecular Weight: 862.05 g/mol
• Exact Mass: 861.31
• IUPAC Name: 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1cc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
• InChI: InChI=1S/C65H39N3/c1-3-20-46-43(16-1)37-57(52-26-7-5-22-48(46)52)61-39-60(67-65(68-61)58-38-44-17-2-4-21-47(44)49-23-6-8-27-53(49)58)41-34-32-40(33-35-41)42-18-15-19-45(36-42)64-63-55-29-12-10-25-51(55)50-24-9-11-28-54(50)62(63)56-30-13-14-31-59(56)66-64/h1-39H
• InChIKey: UQORGQDGIAYZAX-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.05
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 121475247) is 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.

What is the InChIKey of 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is UQORGQDGIAYZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3/c1-3-20-46-43(16-1)37-57(52-26-7-5-22-48(46)52)61-39-60(67-65(68-61)58-38-44-17-2-4-21-47(44)49-23-6-8-27-53(49)58)41-34-32-40(33-35-41)42-18-15-19-45(36-42)64-63-55-29-12-10-25-51(55)50-24-9-11-28-54(50)62(63)56-30-13-14-31-59(56)66-64/h1-39H.

What are the key properties of 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 862.05 g/mol, XLogP of 17.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 121475247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).