[5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine

C39H24N2O2S — CID 144553574

About [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine

[5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine (PubChem CID 144553574) has the molecular formula C39H24N2O2S and a molecular weight of 584.70 g/mol. Its IUPAC name is [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine.

Molecular Properties

• Compound Name: [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine
• PubChem CID: 144553574
• Molecular Formula: C39H24N2O2S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.16
• IUPAC Name: [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine
• SMILES: [H]/N=C/c1c(C)oc2ccc(-c3cccc(-c4ccc5sc6ccc(-c7ccc8oc9ccncc9c8c7)cc6c5c4)c3)cc12
• InChI: InChI=1S/C39H24N2O2S/c1-22-33(20-40)29-16-25(5-9-35(29)42-22)23-3-2-4-24(15-23)27-7-11-38-31(18-27)32-19-28(8-12-39(32)44-38)26-6-10-36-30(17-26)34-21-41-14-13-37(34)43-36/h2-21,40H,1H3/b40-20+
• InChIKey: ZIFOEYYUJYHTKF-KPRPFPDJSA-N
• XLogP: 11.40
• TPSA: 63.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine?

The IUPAC name of [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine (CID 144553574) is [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine.

What is the SMILES notation for [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine?

The canonical SMILES for [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine is [H]/N=C/c1c(C)oc2ccc(-c3cccc(-c4ccc5sc6ccc(-c7ccc8oc9ccncc9c8c7)cc6c5c4)c3)cc12.

What is the InChIKey of [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine?

The InChIKey is ZIFOEYYUJYHTKF-KPRPFPDJSA-N. The full InChI is InChI=1S/C39H24N2O2S/c1-22-33(20-40)29-16-25(5-9-35(29)42-22)23-3-2-4-24(15-23)27-7-11-38-31(18-27)32-19-28(8-12-39(32)44-38)26-6-10-36-30(17-26)34-21-41-14-13-37(34)43-36/h2-21,40H,1H3/b40-20+.

What are the key properties of [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine?

[5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine has a molecular weight of 584.70 g/mol, XLogP of 11.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[8-([1]benzofuro[3,2-c]pyridin-8-yl)dibenzothiophen-2-yl]phenyl]-2-methyl-1-benzofuran-3-yl]methanimine is sourced from PubChem (CID 144553574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).