2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde

C35H47O2P — CID 88968940

IUPAC2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
SMILESCCCCC(C)(Pc1ccc(C)cc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C35H47O2P/c1-10-11-19-35(9,38-31-18-17-25(2)20-27(31)23-36)30-22-28(33(3,4)5)21-29(34(6,7)8)32(30)37-24-26-15-13-12-14-16-26/h12-18,20-23,38H,10-11,19,24H2,1-9H3
InChIKeyASZZVMYHLUFJCP-UHFFFAOYSA-N
MW530.73 g/mol
LogP9.39
Rot. Bonds10

About 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde

2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde (PubChem CID 88968940) has the molecular formula C35H47O2P and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
PubChem CID88968940
Molecular FormulaC35H47O2P
Molecular Weight530.73 g/mol
Exact Mass530.33
IUPAC Name2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
SMILESCCCCC(C)(Pc1ccc(C)cc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C35H47O2P/c1-10-11-19-35(9,38-31-18-17-25(2)20-27(31)23-36)30-22-28(33(3,4)5)21-29(34(6,7)8)32(30)37-24-26-15-13-12-14-16-26/h12-18,20-23,38H,10-11,19,24H2,1-9H3
InChIKeyASZZVMYHLUFJCP-UHFFFAOYSA-N
XLogP9.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]methanol
CID 71191686
1-[2-[2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]phenyl]ethanol
CID 71191865
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
2-(3,5-dibenzyl-2-phenylmethoxyphenyl)hexan-2-yl-(2-fluorophenyl)phosphane
CID 71040120
chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
CID 89356684
2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)butan-2-yl-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 71040075
5,11-bis[(3,5-ditert-butyl-2-phenylmethoxyphenyl)methyl]-2,8-dimethyl-6,12-dihydrobenzo[c][1,5]benzodiazocine
CID 132542878
2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
CID 89214527
1-[2-[2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]hexan-2-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89214597

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde?
The IUPAC name of 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde (CID 88968940) is 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde.
What is the SMILES notation for 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde?
The canonical SMILES for 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde is CCCCC(C)(Pc1ccc(C)cc1C=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde?
The InChIKey is ASZZVMYHLUFJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47O2P/c1-10-11-19-35(9,38-31-18-17-25(2)20-27(31)23-36)30-22-28(33(3,4)5)21-29(34(6,7)8)32(30)37-24-26-15-13-12-14-16-26/h12-18,20-23,38H,10-11,19,24H2,1-9H3.
What are the key properties of 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde?
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde has a molecular weight of 530.73 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde is sourced from PubChem (CID 88968940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).