1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine

C37H44NOP — CID 71039995

IUPAC1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
SMILESCCC(CC)(Pc1c(C)cccc1/C=N\c1ccccc1)c1cc(C(C)(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C37H44NOP/c1-8-37(9-2,40-35-27(3)17-16-20-30(35)25-38-32-21-14-11-15-22-32)33-24-31(36(5,6)7)23-28(4)34(33)39-26-29-18-12-10-13-19-29/h10-25,40H,8-9,26H2,1-7H3/b38-25-
InChIKeyOKRATNGCJAPSCU-NHXQZRDHSA-N
MW549.74 g/mol
LogP9.95
Rot. Bonds10

About 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine

1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine (PubChem CID 71039995) has the molecular formula C37H44NOP and a molecular weight of 549.74 g/mol. Its IUPAC name is 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine.

Molecular Properties

Compound Name1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
PubChem CID71039995
Molecular FormulaC37H44NOP
Molecular Weight549.74 g/mol
Exact Mass549.32
IUPAC Name1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
SMILESCCC(CC)(Pc1c(C)cccc1/C=N\c1ccccc1)c1cc(C(C)(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C37H44NOP/c1-8-37(9-2,40-35-27(3)17-16-20-30(35)25-38-32-21-14-11-15-22-32)33-24-31(36(5,6)7)23-28(4)34(33)39-26-29-18-12-10-13-19-29/h10-25,40H,8-9,26H2,1-7H3/b38-25-
InChIKeyOKRATNGCJAPSCU-NHXQZRDHSA-N
XLogP9.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-[3-(1,2-dimethyl-3-propylcyclopropyl)-5-methyl-2-phenylmethoxyphenyl]pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
CID 71191589
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 88969336
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 89356451
N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040012
[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356515
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]-N-methyl-1-phenylmethanimine
CID 88968917
N-benzyl-N-[[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040157
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
[2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356670
chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
CID 89356684

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?
The IUPAC name of 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine (CID 71039995) is 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine.
What is the SMILES notation for 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?
The canonical SMILES for 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine is CCC(CC)(Pc1c(C)cccc1/C=N\c1ccccc1)c1cc(C(C)(C)C)cc(C)c1OCc1ccccc1.
What is the InChIKey of 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?
The InChIKey is OKRATNGCJAPSCU-NHXQZRDHSA-N. The full InChI is InChI=1S/C37H44NOP/c1-8-37(9-2,40-35-27(3)17-16-20-30(35)25-38-32-21-14-11-15-22-32)33-24-31(36(5,6)7)23-28(4)34(33)39-26-29-18-12-10-13-19-29/h10-25,40H,8-9,26H2,1-7H3/b38-25-.
What are the key properties of 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine?
1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine has a molecular weight of 549.74 g/mol, XLogP of 9.95, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine is sourced from PubChem (CID 71039995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).