8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine

C39H23N3O3 — CID 90291976

About 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine

8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 90291976) has the molecular formula C39H23N3O3 and a molecular weight of 581.63 g/mol. Its IUPAC name is 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 90291976
• Molecular Formula: C39H23N3O3
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.17
• IUPAC Name: 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine
• SMILES: C1=C(c2ccc3oc4ccc(-c5cccc(-c6ccc7oc8cccnc8c7c6)n5)cc4c3c2)CC2C(=C1)Oc1cccnc12
• InChI: InChI=1S/C39H23N3O3/c1-4-30(42-31(5-1)25-11-15-35-29(21-25)39-37(45-35)7-3-17-41-39)24-10-14-33-27(20-24)26-18-22(8-12-32(26)43-33)23-9-13-34-28(19-23)38-36(44-34)6-2-16-40-38/h1-18,20-21,28H,19H2
• InChIKey: OKMSEVNSUGWEQL-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 74.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine (CID 90291976) is 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine.

What is the SMILES notation for 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

The canonical SMILES for 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine is C1=C(c2ccc3oc4ccc(-c5cccc(-c6ccc7oc8cccnc8c7c6)n5)cc4c3c2)CC2C(=C1)Oc1cccnc12.

What is the InChIKey of 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

The InChIKey is OKMSEVNSUGWEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O3/c1-4-30(42-31(5-1)25-11-15-35-29(21-25)39-37(45-35)7-3-17-41-39)24-10-14-33-27(20-24)26-18-22(8-12-32(26)43-33)23-9-13-34-28(19-23)38-36(44-34)6-2-16-40-38/h1-18,20-21,28H,19H2.

What are the key properties of 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine?

8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 581.63 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[8-(9,9a-dihydro-[1]benzofuro[3,2-b]pyridin-8-yl)dibenzofuran-2-yl]-2-pyridinyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90291976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).