benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate

C50H36N4O — CID 155470703

About benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate

benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate (PubChem CID 155470703) has the molecular formula C50H36N4O and a molecular weight of 708.87 g/mol. Its IUPAC name is benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate
• PubChem CID: 155470703
• Molecular Formula: C50H36N4O
• Molecular Weight: 708.87 g/mol
• Exact Mass: 708.29
• IUPAC Name: benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccccc1-c1ccc2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)CCC=C6)n4)c3)cc2c1
• InChI: InChI=1S/C50H36N4O/c51-48(36-15-5-2-6-16-36)55-49(52)45-21-10-9-20-44(45)40-26-23-34-22-25-39(30-43(34)31-40)38-18-11-19-41(28-38)47-32-46(35-13-3-1-4-14-35)53-50(54-47)42-27-24-33-12-7-8-17-37(33)29-42/h1-7,9-16,18-32,51-52H,8,17H2/b51-48+,52-49-
• InChIKey: AQEMDNPKCPUGLG-CHDAXOIYSA-N
• XLogP: 12.29
• TPSA: 82.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.87
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate?

The IUPAC name of benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate (CID 155470703) is benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate.

What is the SMILES notation for benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate?

The canonical SMILES for benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccccc1-c1ccc2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6c(c5)CCC=C6)n4)c3)cc2c1.

What is the InChIKey of benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate?

The InChIKey is AQEMDNPKCPUGLG-CHDAXOIYSA-N. The full InChI is InChI=1S/C50H36N4O/c51-48(36-15-5-2-6-16-36)55-49(52)45-21-10-9-20-44(45)40-26-23-34-22-25-39(30-43(34)31-40)38-18-11-19-41(28-38)47-32-46(35-13-3-1-4-14-35)53-50(54-47)42-27-24-33-12-7-8-17-37(33)29-42/h1-7,9-16,18-32,51-52H,8,17H2/b51-48+,52-49-.

What are the key properties of benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate?

benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate has a molecular weight of 708.87 g/mol, XLogP of 12.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzenecarboximidoyl 2-[7-[3-[2-(7,8-dihydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-2-yl]benzenecarboximidate is sourced from PubChem (CID 155470703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).