(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine

C36H36N3OP — CID 25241768

About (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine

(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine (PubChem CID 25241768) has the molecular formula C36H36N3OP and a molecular weight of 557.68 g/mol. Its IUPAC name is (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine.

Molecular Properties

• Compound Name: (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine
• PubChem CID: 25241768
• Molecular Formula: C36H36N3OP
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.26
• IUPAC Name: (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine
• SMILES: Cc1ccccc1/C=N/P1(=O)N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12
• InChI: InChI=1S/C36H36N3OP/c1-27-12-2-3-15-30(27)24-37-41(40)38(25-31-18-10-16-28-13-4-6-20-33(28)31)35-22-8-9-23-36(35)39(41)26-32-19-11-17-29-14-5-7-21-34(29)32/h2-7,10-21,24,35-36H,8-9,22-23,25-26H2,1H3/b37-24+/t35-,36-/m1/s1
• InChIKey: FDRGSNCZUFRQSX-CUJZTYFPSA-N
• XLogP: 9.16
• TPSA: 35.91 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine?

The IUPAC name of (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine (CID 25241768) is (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine.

What is the SMILES notation for (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine?

The canonical SMILES for (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine is Cc1ccccc1/C=N/P1(=O)N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12.

What is the InChIKey of (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine?

The InChIKey is FDRGSNCZUFRQSX-CUJZTYFPSA-N. The full InChI is InChI=1S/C36H36N3OP/c1-27-12-2-3-15-30(27)24-37-41(40)38(25-31-18-10-16-28-13-4-6-20-33(28)31)35-22-8-9-23-36(35)39(41)26-32-19-11-17-29-14-5-7-21-34(29)32/h2-7,10-21,24,35-36H,8-9,22-23,25-26H2,1H3/b37-24+/t35-,36-/m1/s1.

What are the key properties of (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine?

(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine has a molecular weight of 557.68 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine is sourced from PubChem (CID 25241768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).