[amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate

C46H34N4O — CID 155470657

About [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate

[amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate (PubChem CID 155470657) has the molecular formula C46H34N4O and a molecular weight of 658.81 g/mol. Its IUPAC name is [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate.

Molecular Properties

• Compound Name: [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate
• PubChem CID: 155470657
• Molecular Formula: C46H34N4O
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.27
• IUPAC Name: [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate
• SMILES: [H]/N=C(\OC(N)c1ccccc1)c1ccc2cc(-c3ccc(-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2c1
• InChI: InChI=1S/C46H34N4O/c47-44(34-14-6-2-7-15-34)51-45(48)39-27-26-37-28-36(24-25-38(37)29-39)31-20-22-33(23-21-31)42-30-43(50-46(49-42)35-16-8-3-9-17-35)41-19-11-10-18-40(41)32-12-4-1-5-13-32/h1-30,44,48H,47H2/b48-45-
• InChIKey: FSRKQNVDEVULBN-JPKXHTHCSA-N
• XLogP: 10.96
• TPSA: 84.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.81
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate?

The IUPAC name of [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate (CID 155470657) is [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate.

What is the SMILES notation for [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate?

The canonical SMILES for [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate is [H]/N=C(\OC(N)c1ccccc1)c1ccc2cc(-c3ccc(-c4cc(-c5ccccc5-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2c1.

What is the InChIKey of [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate?

The InChIKey is FSRKQNVDEVULBN-JPKXHTHCSA-N. The full InChI is InChI=1S/C46H34N4O/c47-44(34-14-6-2-7-15-34)51-45(48)39-27-26-37-28-36(24-25-38(37)29-39)31-20-22-33(23-21-31)42-30-43(50-46(49-42)35-16-8-3-9-17-35)41-19-11-10-18-40(41)32-12-4-1-5-13-32/h1-30,44,48H,47H2/b48-45-.

What are the key properties of [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate?

[amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate has a molecular weight of 658.81 g/mol, XLogP of 10.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate is sourced from PubChem (CID 155470657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).