2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine

C60H41N3O — CID 166988226

About 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine

2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 166988226) has the molecular formula C60H41N3O and a molecular weight of 820.01 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 166988226
• Molecular Formula: C60H41N3O
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.32
• IUPAC Name: 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: C1=CC(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6c(Cc7cc8ccccc8c8c(-c9ccccc9)cccc78)cccc6c45)n3)cc2)=CCC1
• InChI: InChI=1S/C60H41N3O/c1-4-15-39(16-5-1)41-29-33-44(34-30-41)58-61-59(45-35-31-42(32-36-45)40-17-6-2-7-18-40)63-60(62-58)53-27-14-28-54-56(53)52-26-12-22-47(57(52)64-54)38-48-37-46-21-10-11-23-50(46)55-49(24-13-25-51(48)55)43-19-8-3-9-20-43/h1,3-6,8-37H,2,7,38H2
• InChIKey: URIRTMGVQNCKIC-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 166988226) is 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine is C1=CC(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6c(Cc7cc8ccccc8c8c(-c9ccccc9)cccc78)cccc6c45)n3)cc2)=CCC1.

What is the InChIKey of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is URIRTMGVQNCKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3O/c1-4-15-39(16-5-1)41-29-33-44(34-30-41)58-61-59(45-35-31-42(32-36-45)40-17-6-2-7-18-40)63-60(62-58)53-27-14-28-54-56(53)52-26-12-22-47(57(52)64-54)38-48-37-46-21-10-11-23-50(46)55-49(24-13-25-51(48)55)43-19-8-3-9-20-43/h1,3-6,8-37H,2,7,38H2.

What are the key properties of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 820.01 g/mol, XLogP of 15.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[6-[(5-phenylphenanthren-9-yl)methyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166988226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).