1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine

C41H50NOP — CID 71191589

About 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine

1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine (PubChem CID 71191589) has the molecular formula C41H50NOP and a molecular weight of 603.83 g/mol. Its IUPAC name is 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine.

Molecular Properties

• Compound Name: 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
• PubChem CID: 71191589
• Molecular Formula: C41H50NOP
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.36
• IUPAC Name: 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
• SMILES: CCCC1C(C)C1(C)c1cc(C)cc(C(CC)(CC)Pc2c(C)cccc2/C=N/c2ccccc2)c1OCc1ccccc1
• InChI: InChI=1S/C41H50NOP/c1-8-18-35-31(6)40(35,7)36-25-29(4)26-37(38(36)43-28-32-20-13-11-14-21-32)41(9-2,10-3)44-39-30(5)19-17-22-33(39)27-42-34-23-15-12-16-24-34/h11-17,19-27,31,35,44H,8-10,18,28H2,1-7H3/b42-27+
• InChIKey: JAAWXWDYWDYUBY-UUFNBZTESA-N
• XLogP: 10.98
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?

The IUPAC name of 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine (CID 71191589) is 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine.

What is the SMILES notation for 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?

The canonical SMILES for 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine is CCCC1C(C)C1(C)c1cc(C)cc(C(CC)(CC)Pc2c(C)cccc2/C=N/c2ccccc2)c1OCc1ccccc1.

What is the InChIKey of 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?

The InChIKey is JAAWXWDYWDYUBY-UUFNBZTESA-N. The full InChI is InChI=1S/C41H50NOP/c1-8-18-35-31(6)40(35,7)36-25-29(4)26-37(38(36)43-28-32-20-13-11-14-21-32)41(9-2,10-3)44-39-30(5)19-17-22-33(39)27-42-34-23-15-12-16-24-34/h11-17,19-27,31,35,44H,8-10,18,28H2,1-7H3/b42-27+.

What are the key properties of 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?

1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine has a molecular weight of 603.83 g/mol, XLogP of 10.98, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine is sourced from PubChem (CID 71191589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).