chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane

C29H44ClOP — CID 89356684

IUPACchloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
SMILESCCCCCC(CC)(PCl)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C29H44ClOP/c1-9-11-15-18-29(10-2,32-30)25-20-23(27(3,4)5)19-24(28(6,7)8)26(25)31-21-22-16-13-12-14-17-22/h12-14,16-17,19-20,32H,9-11,15,18,21H2,1-8H3
InChIKeyKISVVSPXKJPEKF-UHFFFAOYSA-N
MW475.10 g/mol
LogP9.88
Rot. Bonds10

About chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane

chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane (PubChem CID 89356684) has the molecular formula C29H44ClOP and a molecular weight of 475.10 g/mol. Its IUPAC name is chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane.

Molecular Properties

Compound Namechloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
PubChem CID89356684
Molecular FormulaC29H44ClOP
Molecular Weight475.10 g/mol
Exact Mass474.28
IUPAC Namechloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane
SMILESCCCCCC(CC)(PCl)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C29H44ClOP/c1-9-11-15-18-29(10-2,32-30)25-20-23(27(3,4)5)19-24(28(6,7)8)26(25)31-21-22-16-13-12-14-17-22/h12-14,16-17,19-20,32H,9-11,15,18,21H2,1-8H3
InChIKeyKISVVSPXKJPEKF-UHFFFAOYSA-N
XLogP9.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.10
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 71191512
2-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]-5-methylbenzaldehyde
CID 89356249
3-(5-tert-butyl-3-methyl-2-phenylmethoxyphenyl)heptan-3-yl-methylphosphane
CID 71040219
2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]benzaldehyde
CID 89356589
2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)octan-3-ylphosphanyl]benzaldehyde
CID 89356457
2-[2-(3,5-ditert-butyl-2-phenylmethoxyphenyl)hexan-2-ylphosphanyl]-5-methylbenzaldehyde
CID 88968940
3,5-ditert-butyl-2-phenylmethoxybenzoyl chloride
CID 102210368
N-[[2-[3-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)pentan-3-ylphosphanyl]-3-methylphenyl]methyl]-1-phenylmethanamine
CID 71040012
1-[2-[3-(3,5-dibenzyl-2-phenylmethoxyphenyl)heptan-3-ylphosphanyl]phenyl]ethanone
CID 71191510
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]-N,N-dimethylmethanamine
CID 89356456
2-[3-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]octan-3-ylphosphanyl]-N,N-dimethylaniline
CID 89356663

Frequently Asked Questions

What is the IUPAC name of chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane?
The IUPAC name of chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane (CID 89356684) is chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane.
What is the SMILES notation for chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane?
The canonical SMILES for chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane is CCCCCC(CC)(PCl)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane?
The InChIKey is KISVVSPXKJPEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClOP/c1-9-11-15-18-29(10-2,32-30)25-20-23(27(3,4)5)19-24(28(6,7)8)26(25)31-21-22-16-13-12-14-17-22/h12-14,16-17,19-20,32H,9-11,15,18,21H2,1-8H3.
What are the key properties of chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane?
chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane has a molecular weight of 475.10 g/mol, XLogP of 9.88, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[3-(3,5-ditert-butyl-2-phenylmethoxyphenyl)octan-3-yl]phosphane is sourced from PubChem (CID 89356684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).