18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C65H40N4O — CID 166584659

About 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 166584659) has the molecular formula C65H40N4O and a molecular weight of 893.06 g/mol. Its IUPAC name is 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 166584659
• Molecular Formula: C65H40N4O
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.32
• IUPAC Name: 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C65H40N4O/c1-4-16-43(17-5-1)63-54-36-37-59-62(53-25-10-12-28-58(53)69(59)48-22-8-3-9-23-48)61(54)52-35-34-45(39-57(52)66-63)41-30-32-42(33-31-41)55-40-56(68-65(67-55)44-18-6-2-7-19-44)47-21-14-20-46(38-47)49-26-15-27-51-50-24-11-13-29-60(50)70-64(49)51/h1-40H
• InChIKey: VHJVKMWBGDHOOU-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 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 166584659) is 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.

What is the InChIKey of 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

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

What are the key properties of 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),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 18-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 166584659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).