1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine

C45H42N3OP — CID 101273212

IUPAC1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine
SMILESC[C@H](/N=C\c1ccccc1P(=O)(c1ccccc1/C=N\[C@@H](C)c1ccccc1)c1ccccc1/C=N/[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H42N3OP/c1-34(37-19-7-4-8-20-37)46-31-40-25-13-16-28-43(40)50(49,44-29-17-14-26-41(44)32-47-35(2)38-21-9-5-10-22-38)45-30-18-15-27-42(45)33-48-36(3)39-23-11-6-12-24-39/h4-36H,1-3H3/b46-31-,47-32-,48-33+/t34-,35-,36-/m0/s1
InChIKeyMQJLCFAVGRECHG-AAZSSGCWSA-N
MW671.83 g/mol
LogP9.87
Rot. Bonds12

About 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine

1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine (PubChem CID 101273212) has the molecular formula C45H42N3OP and a molecular weight of 671.83 g/mol. Its IUPAC name is 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine.

Molecular Properties

Compound Name1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine
PubChem CID101273212
Molecular FormulaC45H42N3OP
Molecular Weight671.83 g/mol
Exact Mass671.31
IUPAC Name1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine
SMILESC[C@H](/N=C\c1ccccc1P(=O)(c1ccccc1/C=N\[C@@H](C)c1ccccc1)c1ccccc1/C=N/[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H42N3OP/c1-34(37-19-7-4-8-20-37)46-31-40-25-13-16-28-43(40)50(49,44-29-17-14-26-41(44)32-47-35(2)38-21-9-5-10-22-38)45-30-18-15-27-42(45)33-48-36(3)39-23-11-6-12-24-39/h4-36H,1-3H3/b46-31-,47-32-,48-33+/t34-,35-,36-/m0/s1
InChIKeyMQJLCFAVGRECHG-AAZSSGCWSA-N
XLogP9.87
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine?
The IUPAC name of 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine (CID 101273212) is 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine.
What is the SMILES notation for 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine?
The canonical SMILES for 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine is C[C@H](/N=C\c1ccccc1P(=O)(c1ccccc1/C=N\[C@@H](C)c1ccccc1)c1ccccc1/C=N/[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine?
The InChIKey is MQJLCFAVGRECHG-AAZSSGCWSA-N. The full InChI is InChI=1S/C45H42N3OP/c1-34(37-19-7-4-8-20-37)46-31-40-25-13-16-28-43(40)50(49,44-29-17-14-26-41(44)32-47-35(2)38-21-9-5-10-22-38)45-30-18-15-27-42(45)33-48-36(3)39-23-11-6-12-24-39/h4-36H,1-3H3/b46-31-,47-32-,48-33+/t34-,35-,36-/m0/s1.
What are the key properties of 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine?
1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine has a molecular weight of 671.83 g/mol, XLogP of 9.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bis[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phosphorylphenyl]-N-[(1S)-1-phenylethyl]methanimine is sourced from PubChem (CID 101273212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).