17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C65H40N4O — CID 166584667

About 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 166584667) has the molecular formula C65H40N4O and a molecular weight of 893.06 g/mol. Its IUPAC name is 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• PubChem CID: 166584667
• Molecular Formula: C65H40N4O
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.32
• IUPAC Name: 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c7ccccc7n(-c7ccccc7)c6cc45)cc3)cc(-c3cccc(-c4cccc5oc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C65H40N4O/c1-4-16-43(17-5-1)64-55-38-54-51-24-10-12-27-59(51)69(48-22-8-3-9-23-48)60(54)39-53(55)50-35-34-45(37-58(50)66-64)41-30-32-42(33-31-41)56-40-57(68-65(67-56)44-18-6-2-7-19-44)47-21-14-20-46(36-47)49-26-15-29-62-63(49)52-25-11-13-28-61(52)70-62/h1-40H
• InChIKey: IAAGDOHSKKLYDX-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.06
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The IUPAC name of 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 166584667) is 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

What is the SMILES notation for 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The canonical SMILES for 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4cc6c7ccccc7n(-c7ccccc7)c6cc45)cc3)cc(-c3cccc(-c4cccc5oc6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The InChIKey is IAAGDOHSKKLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4O/c1-4-16-43(17-5-1)64-55-38-54-51-24-10-12-27-59(51)69(48-22-8-3-9-23-48)60(54)39-53(55)50-35-34-45(37-58(50)66-64)41-30-32-42(33-31-41)56-40-57(68-65(67-56)44-18-6-2-7-19-44)47-21-14-20-46(36-47)49-26-15-29-62-63(49)52-25-11-13-28-61(52)70-62/h1-40H.

What are the key properties of 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 893.06 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[6-(3-dibenzofuran-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 166584667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).