9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C50H29N3O — CID 162501444

About 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 162501444) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 162501444
• Molecular Formula: C50H29N3O
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.23
• IUPAC Name: 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6c7ccc8cccc9ccc(cc65)c7c98)cc34)n2)cc1
• InChI: InChI=1S/C50H29N3O/c1-3-10-30(11-4-1)41-29-42(31-12-5-2-6-13-31)52-50(51-41)35-21-23-37-40-28-36(22-25-45(40)54-46(37)27-35)53-43-17-8-7-16-38(43)49-39-24-20-33-15-9-14-32-18-19-34(26-44(49)53)48(39)47(32)33/h1-29H
• InChIKey: YXGLPHBQHREAFT-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	13.37
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 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 162501444) is 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6c7ccc8cccc9ccc(cc65)c7c98)cc34)n2)cc1.

What is the InChIKey of 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is YXGLPHBQHREAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c1-3-10-30(11-4-1)41-29-42(31-12-5-2-6-13-31)52-50(51-41)35-21-23-37-40-28-36(22-25-45(40)54-46(37)27-35)53-43-17-8-7-16-38(43)49-39-24-20-33-15-9-14-32-18-19-34(26-44(49)53)48(39)47(32)33/h1-29H.

What are the key properties of 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 687.80 g/mol, XLogP of 13.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 162501444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).