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

C57H36N4 — CID 138662680

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

6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 138662680) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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: 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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: 138662680
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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(-c2nc(-c3ccc(-c4ccc5c(c4)c4cc6nc(-c7ccccc7)c7ccccc7c6cc4n5-c4ccccc4)cc3)cc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C57H36N4/c1-4-15-40(16-5-1)56-47-23-13-12-22-46(47)48-35-55-50(34-53(48)58-56)49-33-43(30-31-54(49)61(55)45-20-8-3-9-21-45)38-24-27-39(28-25-38)51-36-52(60-57(59-51)41-17-6-2-7-18-41)44-29-26-37-14-10-11-19-42(37)32-44/h1-36H
• InChIKey: UBNCYBAZNQWNLI-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
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 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 138662680) is 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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(-c2nc(-c3ccc(-c4ccc5c(c4)c4cc6nc(-c7ccccc7)c7ccccc7c6cc4n5-c4ccccc4)cc3)cc(-c3ccc4ccccc4c3)n2)cc1.

What is the InChIKey of 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 UBNCYBAZNQWNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-4-15-40(16-5-1)56-47-23-13-12-22-46(47)48-35-55-50(34-53(48)58-56)49-33-43(30-31-54(49)61(55)45-20-8-3-9-21-45)38-24-27-39(28-25-38)51-36-52(60-57(59-51)41-17-6-2-7-18-41)44-29-26-37-14-10-11-19-42(37)32-44/h1-36H.

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

6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-10,20-diphenyl-10,21-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 138662680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).