(Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine

C46H30N2O — CID 145452578

About (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine

(Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine (PubChem CID 145452578) has the molecular formula C46H30N2O and a molecular weight of 626.76 g/mol. Its IUPAC name is (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine.

Molecular Properties

• Compound Name: (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine
• PubChem CID: 145452578
• Molecular Formula: C46H30N2O
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.24
• IUPAC Name: (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine
• SMILES: [H]/N=C(/C=C(\N=C)c1cccc2c3ccccc3c3cc(-c4ccc5c(c4)oc4ccccc45)ccc3c12)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C46H30N2O/c1-48-43(28-42(47)31-20-18-30(19-21-31)29-10-3-2-4-11-29)40-16-9-15-38-34-12-5-6-13-35(34)41-26-32(23-25-39(41)46(38)40)33-22-24-37-36-14-7-8-17-44(36)49-45(37)27-33/h2-28,47H,1H2/b43-28-,47-42-
• InChIKey: GUUQXTRKSDBLGI-ISBJDNTESA-N
• XLogP: 12.49
• TPSA: 49.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine?

The IUPAC name of (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine (CID 145452578) is (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine.

What is the SMILES notation for (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine?

The canonical SMILES for (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine is [H]/N=C(/C=C(\N=C)c1cccc2c3ccccc3c3cc(-c4ccc5c(c4)oc4ccccc45)ccc3c12)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine?

The InChIKey is GUUQXTRKSDBLGI-ISBJDNTESA-N. The full InChI is InChI=1S/C46H30N2O/c1-48-43(28-42(47)31-20-18-30(19-21-31)29-10-3-2-4-11-29)40-16-9-15-38-34-12-5-6-13-35(34)41-26-32(23-25-39(41)46(38)40)33-22-24-37-36-14-7-8-17-44(36)49-45(37)27-33/h2-28,47H,1H2/b43-28-,47-42-.

What are the key properties of (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine?

(Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine has a molecular weight of 626.76 g/mol, XLogP of 12.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine is sourced from PubChem (CID 145452578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).