4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol

C45H69O4P — CID 10996113

IUPAC4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
SMILESCCCCCCCCCc1ccc(OP(=O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Oc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H69O4P/c1-9-11-13-15-17-19-21-23-36-25-29-39(30-26-36)48-50(47,35-38-33-41(44(3,4)5)43(46)42(34-38)45(6,7)8)49-40-31-27-37(28-32-40)24-22-20-18-16-14-12-10-2/h25-34,46H,9-24,35H2,1-8H3
InChIKeyRGNLNMSCBWWMPW-UHFFFAOYSA-N
MW705.02 g/mol
LogP14.42
Rot. Bonds22

About 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol

4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol (PubChem CID 10996113) has the molecular formula C45H69O4P and a molecular weight of 705.02 g/mol. Its IUPAC name is 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
PubChem CID10996113
Molecular FormulaC45H69O4P
Molecular Weight705.02 g/mol
Exact Mass704.49
IUPAC Name4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
SMILESCCCCCCCCCc1ccc(OP(=O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Oc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H69O4P/c1-9-11-13-15-17-19-21-23-36-25-29-39(30-26-36)48-50(47,35-38-33-41(44(3,4)5)43(46)42(34-38)45(6,7)8)49-40-31-27-37(28-32-40)24-22-20-18-16-14-12-10-2/h25-34,46H,9-24,35H2,1-8H3
InChIKeyRGNLNMSCBWWMPW-UHFFFAOYSA-N
XLogP14.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.02
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
tris(4-hexadecylphenyl) phosphate
CID 139663142
(3,5-ditert-butyl-4-hydroxyphenyl)methyl-hexatriacontan-18-yloxyphosphinic acid
CID 87080795
2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol
CID 54424774
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-[[octadecoxy(octadecyl)phosphoryl]methyl]phenol
CID 19991753
1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
CID 87276714
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol (CID 10996113) is 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol is CCCCCCCCCc1ccc(OP(=O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Oc2ccc(CCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
The InChIKey is RGNLNMSCBWWMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69O4P/c1-9-11-13-15-17-19-21-23-36-25-29-39(30-26-36)48-50(47,35-38-33-41(44(3,4)5)43(46)42(34-38)45(6,7)8)49-40-31-27-37(28-32-40)24-22-20-18-16-14-12-10-2/h25-34,46H,9-24,35H2,1-8H3.
What are the key properties of 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol?
4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol has a molecular weight of 705.02 g/mol, XLogP of 14.42, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 10996113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).