3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane

C26H39OP — CID 71040219

IUPAC3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
SMILESCCCCC(CC)(PC)c1cc(C(C)(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C26H39OP/c1-8-10-16-26(9-2,28-7)23-18-22(25(4,5)6)17-20(3)24(23)27-19-21-14-12-11-13-15-21/h11-15,17-18,28H,8-10,16,19H2,1-7H3
InChIKeyQDUIUPZCMQGKHX-UHFFFAOYSA-N
MW398.57 g/mol
LogP7.98
Rot. Bonds9

About 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane

3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane (PubChem CID 71040219) has the molecular formula C26H39OP and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane.

Molecular Properties

Compound Name3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
PubChem CID71040219
Molecular FormulaC26H39OP
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
SMILESCCCCC(CC)(PC)c1cc(C(C)(C)C)cc(C)c1OCc1ccccc1
InChIInChI=1S/C26H39OP/c1-8-10-16-26(9-2,28-7)23-18-22(25(4,5)6)17-20(3)24(23)27-19-21-14-12-11-13-15-21/h11-15,17-18,28H,8-10,16,19H2,1-7H3
InChIKeyQDUIUPZCMQGKHX-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
CID 89356684
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]heptan-3-yl-(2-fluorophenyl)phosphane
CID 89214520
1-[2-[3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]-N-phenylmethanimine
CID 71039995
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
CID 89356663
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
CID 71191510
1-[2-[2-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)pentan-2-ylphosphanyl]-5-methylphenyl]-N-methylmethanimine
CID 70807359
2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
CID 89356457
[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356515
1-[2-[3-(5-tert-butyl-2-methoxy-3-methylphenyl)octan-3-ylphosphanyl]phenyl]ethanone
CID 71191817

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane?
The IUPAC name of 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane (CID 71040219) is 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane.
What is the SMILES notation for 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane?
The canonical SMILES for 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane is CCCCC(CC)(PC)c1cc(C(C)(C)C)cc(C)c1OCc1ccccc1.
What is the InChIKey of 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane?
The InChIKey is QDUIUPZCMQGKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39OP/c1-8-10-16-26(9-2,28-7)23-18-22(25(4,5)6)17-20(3)24(23)27-19-21-14-12-11-13-15-21/h11-15,17-18,28H,8-10,16,19H2,1-7H3.
What are the key properties of 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane?
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane has a molecular weight of 398.57 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane is sourced from PubChem (CID 71040219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).