3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine

C43H30N2O3 — CID 121441909

About 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine

3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121441909) has the molecular formula C43H30N2O3 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
• PubChem CID: 121441909
• Molecular Formula: C43H30N2O3
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.23
• IUPAC Name: 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
• SMILES: CC1(C)Oc2ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc2-c2cc(-c3ccc4c(c3)oc3ccccc34)ccc2O1
• InChI: InChI=1S/C43H30N2O3/c1-43(2)47-40-15-12-27(29-11-14-36-35-9-3-4-10-39(35)46-42(36)24-29)22-37(40)38-23-28(13-16-41(38)48-43)32-19-33(30-7-5-17-44-25-30)21-34(20-32)31-8-6-18-45-26-31/h3-26H,1-2H3
• InChIKey: UXPRMSKOMXAMKI-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 57.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?

The IUPAC name of 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine (CID 121441909) is 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine.

What is the SMILES notation for 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?

The canonical SMILES for 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine is CC1(C)Oc2ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc2-c2cc(-c3ccc4c(c3)oc3ccccc34)ccc2O1.

What is the InChIKey of 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?

The InChIKey is UXPRMSKOMXAMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O3/c1-43(2)47-40-15-12-27(29-11-14-36-35-9-3-4-10-39(35)46-42(36)24-29)22-37(40)38-23-28(13-16-41(38)48-43)32-19-33(30-7-5-17-44-25-30)21-34(20-32)31-8-6-18-45-26-31/h3-26H,1-2H3.

What are the key properties of 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?

3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 622.72 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121441909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).