22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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

C57H35N3 — CID 121474955

About 22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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 121474955) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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: 121474955
• Molecular Formula: C57H35N3
• Molecular Weight: 761.93 g/mol
• Exact Mass: 761.28
• IUPAC Name: 22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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: c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)cc4)n3)cccc2c1
• InChI: InChI=1S/C57H35N3/c1-3-17-42-38(13-1)15-11-24-46(42)52-35-53(47-25-12-16-39-14-2-4-18-43(39)47)60-57(59-52)41-33-29-37(30-34-41)36-27-31-40(32-28-36)56-55-49-22-8-6-20-45(49)44-19-5-7-21-48(44)54(55)50-23-9-10-26-51(50)58-56/h1-35H
• InChIKey: UBBIXRVAHHBLGF-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.93
LogP ≤ 5	15.13
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-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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 121474955) is 22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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 c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)cc4)n3)cccc2c1.

What is the InChIKey of 22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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 UBBIXRVAHHBLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c1-3-17-42-38(13-1)15-11-24-46(42)52-35-53(47-25-12-16-39-14-2-4-18-43(39)47)60-57(59-52)41-33-29-37(30-34-41)36-27-31-40(32-28-36)56-55-49-22-8-6-20-45(49)44-19-5-7-21-48(44)54(55)50-23-9-10-26-51(50)58-56/h1-35H.

What are the key properties of 22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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 761.93 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-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 121474955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).