1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine

C56H41FN4O — CID 123575500

About 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine

1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine (PubChem CID 123575500) has the molecular formula C56H41FN4O and a molecular weight of 804.97 g/mol. Its IUPAC name is 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine.

Molecular Properties

• Compound Name: 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine
• PubChem CID: 123575500
• Molecular Formula: C56H41FN4O
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.33
• IUPAC Name: 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine
• SMILES: [H]/N=C(\CC(=NC(F)c1ccccc1)C1=CCCC(c2cccc3c2oc2c(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc23)=C1)c1ccccc1
• InChI: InChI=1S/C56H41FN4O/c57-55(39-21-9-3-10-22-39)59-50(35-49(58)37-17-5-1-6-18-37)43-27-13-25-41(33-43)45-29-15-31-47-48-32-16-30-46(54(48)62-53(45)47)42-26-14-28-44(34-42)52-36-51(38-19-7-2-8-20-38)60-56(61-52)40-23-11-4-12-24-40/h1-12,14-24,26-34,36,55,58H,13,25,35H2/b58-49+,59-50?
• InChIKey: HHRVRICCNFECFV-PBOYVWFGSA-N
• XLogP: 14.72
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine?

The IUPAC name of 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine (CID 123575500) is 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine.

What is the SMILES notation for 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine?

The canonical SMILES for 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine is [H]/N=C(\CC(=NC(F)c1ccccc1)C1=CCCC(c2cccc3c2oc2c(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc23)=C1)c1ccccc1.

What is the InChIKey of 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine?

The InChIKey is HHRVRICCNFECFV-PBOYVWFGSA-N. The full InChI is InChI=1S/C56H41FN4O/c57-55(39-21-9-3-10-22-39)59-50(35-49(58)37-17-5-1-6-18-37)43-27-13-25-41(33-43)45-29-15-31-47-48-32-16-30-46(54(48)62-53(45)47)42-26-14-28-44(34-42)52-36-51(38-19-7-2-8-20-38)60-56(61-52)40-23-11-4-12-24-40/h1-12,14-24,26-34,36,55,58H,13,25,35H2/b58-49+,59-50?.

What are the key properties of 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine?

1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine has a molecular weight of 804.97 g/mol, XLogP of 14.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]cyclohexa-1,5-dien-1-yl]-N-[fluoro(phenyl)methyl]-3-phenylpropane-1,3-diimine is sourced from PubChem (CID 123575500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).