3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide

C46H35N3O2 — CID 166744297

About 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide

3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide (PubChem CID 166744297) has the molecular formula C46H35N3O2 and a molecular weight of 661.81 g/mol. Its IUPAC name is 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
• PubChem CID: 166744297
• Molecular Formula: C46H35N3O2
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.27
• IUPAC Name: 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
• SMILES: C=C(/N=C(/N=C(\N)c1cccc(-c2cccc3c2OC2CCC(c4cccc5oc6ccccc6c45)=CC32)c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H35N3O2/c1-29(30-13-4-2-5-14-30)48-46(31-15-6-3-7-16-31)49-45(47)34-18-10-17-32(27-34)36-21-11-22-37-39-28-33(25-26-41(39)51-44(36)37)35-20-12-24-42-43(35)38-19-8-9-23-40(38)50-42/h2-24,27-28,39,41H,1,25-26H2,(H2,47,48,49)
• InChIKey: JQQPZXKRARCEHI-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 73.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?

The IUPAC name of 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide (CID 166744297) is 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide.

What is the SMILES notation for 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?

The canonical SMILES for 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide is C=C(/N=C(/N=C(\N)c1cccc(-c2cccc3c2OC2CCC(c4cccc5oc6ccccc6c45)=CC32)c1)c1ccccc1)c1ccccc1.

What is the InChIKey of 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?

The InChIKey is JQQPZXKRARCEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3O2/c1-29(30-13-4-2-5-14-30)48-46(31-15-6-3-7-16-31)49-45(47)34-18-10-17-32(27-34)36-21-11-22-37-39-28-33(25-26-41(39)51-44(36)37)35-20-12-24-42-43(35)38-19-8-9-23-40(38)50-42/h2-24,27-28,39,41H,1,25-26H2,(H2,47,48,49).

What are the key properties of 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide?

3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide has a molecular weight of 661.81 g/mol, XLogP of 10.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-dibenzofuran-1-yl-5a,6,7,9a-tetrahydrodibenzofuran-4-yl)-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 166744297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).