2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine

C50H33N9O2 — CID 118069042

About 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine

2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine (PubChem CID 118069042) has the molecular formula C50H33N9O2 and a molecular weight of 791.88 g/mol. Its IUPAC name is 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine.

Molecular Properties

• Compound Name: 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine
• PubChem CID: 118069042
• Molecular Formula: C50H33N9O2
• Molecular Weight: 791.88 g/mol
• Exact Mass: 791.28
• IUPAC Name: 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine
• SMILES: C1=CC2Oc3ccc(Cc4ccc5oc6ccc(-c7ccccn7)cc6c5c4)cc3C2C=C1c1cc(-c2nncn2-c2ccccn2)cc(-c2nncn2-c2ccccn2)c1
• InChI: InChI=1S/C50H33N9O2/c1-4-18-51-42(7-1)34-13-17-46-41(28-34)39-23-32(11-15-44(39)61-46)21-31-10-14-43-38(22-31)40-27-33(12-16-45(40)60-43)35-24-36(49-56-54-29-58(49)47-8-2-5-19-52-47)26-37(25-35)50-57-55-30-59(50)48-9-3-6-20-53-48/h1-20,22-30,40,45H,21H2
• InChIKey: WPOKDWXOICVCGQ-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 122.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.88
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine?

The IUPAC name of 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine (CID 118069042) is 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine.

What is the SMILES notation for 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine?

The canonical SMILES for 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine is C1=CC2Oc3ccc(Cc4ccc5oc6ccc(-c7ccccn7)cc6c5c4)cc3C2C=C1c1cc(-c2nncn2-c2ccccn2)cc(-c2nncn2-c2ccccn2)c1.

What is the InChIKey of 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine?

The InChIKey is WPOKDWXOICVCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N9O2/c1-4-18-51-42(7-1)34-13-17-46-41(28-34)39-23-32(11-15-44(39)61-46)21-31-10-14-43-38(22-31)40-27-33(12-16-45(40)60-43)35-24-36(49-56-54-29-58(49)47-8-2-5-19-52-47)26-37(25-35)50-57-55-30-59(50)48-9-3-6-20-53-48/h1-20,22-30,40,45H,21H2.

What are the key properties of 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine?

2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine has a molecular weight of 791.88 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[8-[3,5-bis(4-pyridin-2-yl-1,2,4-triazol-3-yl)phenyl]-5a,9a-dihydrodibenzofuran-2-yl]methyl]dibenzofuran-2-yl]pyridine is sourced from PubChem (CID 118069042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).