[2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite

C61H101O3P — CID 88638189

IUPAC[2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite
SMILESCc1cc(C(C)(C)CC(C)(C)C)c(C(CCCCCCCCc2ccccc2OP(O)O)c2c(C(C)(C)CC(C)(C)C)cc(C)cc2C(C)(C)CC(C)(C)C)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C61H101O3P/c1-43-35-47(58(15,16)39-54(3,4)5)52(48(36-43)59(17,18)40-55(6,7)8)46(33-28-26-24-23-25-27-31-45-32-29-30-34-51(45)64-65(62)63)53-49(60(19,20)41-56(9,10)11)37-44(2)38-50(53)61(21,22)42-57(12,13)14/h29-30,32,34-38,46,62-63H,23-28,31,33,39-42H2,1-22H3
InChIKeySPTKEFBREQBWQU-UHFFFAOYSA-N
MW913.45 g/mol
LogP18.85
Rot. Bonds21

About [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite

[2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite (PubChem CID 88638189) has the molecular formula C61H101O3P and a molecular weight of 913.45 g/mol. Its IUPAC name is [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite
PubChem CID88638189
Molecular FormulaC61H101O3P
Molecular Weight913.45 g/mol
Exact Mass912.75
IUPAC Name[2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite
SMILESCc1cc(C(C)(C)CC(C)(C)C)c(C(CCCCCCCCc2ccccc2OP(O)O)c2c(C(C)(C)CC(C)(C)C)cc(C)cc2C(C)(C)CC(C)(C)C)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C61H101O3P/c1-43-35-47(58(15,16)39-54(3,4)5)52(48(36-43)59(17,18)40-55(6,7)8)46(33-28-26-24-23-25-27-31-45-32-29-30-34-51(45)64-65(62)63)53-49(60(19,20)41-56(9,10)11)37-44(2)38-50(53)61(21,22)42-57(12,13)14/h29-30,32,34-38,46,62-63H,23-28,31,33,39-42H2,1-22H3
InChIKeySPTKEFBREQBWQU-UHFFFAOYSA-N
XLogP18.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.45
LogP ≤ 518.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-4-methylphenyl) dihydrogen phosphite;tris(2-nonylphenyl) phosphite
CID 160501939
2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite
CID 175414345
diphenyl hydrogen phosphite;(2-nonylphenyl) dihydrogen phosphite
CID 88805641
dihydroxyphosphanyl (2-nonylphenyl) hydrogen phosphite
CID 154111856
bis(2-nonylphenyl) hydrogen phosphite
CID 14876803
dicyclohexyl hydrogen phosphite;(2-pentylphenyl) dihydrogen phosphite
CID 158541256
[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite
CID 87775373
(2-tert-butylphenyl) bis(2-nonylphenyl) phosphite
CID 69425077
(4,5-dibutyl-2-nonyl-3-phenylphenyl) dihydrogen phosphite
CID 88767163
bis(2-decylphenyl) phenyl phosphite
CID 67947899
(2,5-ditert-butyl-4-octylphenyl) dihydrogen phosphite
CID 150612862
[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite
CID 54322548

Frequently Asked Questions

What is the IUPAC name of [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite?
The IUPAC name of [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite (CID 88638189) is [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite.
What is the SMILES notation for [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite?
The canonical SMILES for [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite is Cc1cc(C(C)(C)CC(C)(C)C)c(C(CCCCCCCCc2ccccc2OP(O)O)c2c(C(C)(C)CC(C)(C)C)cc(C)cc2C(C)(C)CC(C)(C)C)c(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite?
The InChIKey is SPTKEFBREQBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H101O3P/c1-43-35-47(58(15,16)39-54(3,4)5)52(48(36-43)59(17,18)40-55(6,7)8)46(33-28-26-24-23-25-27-31-45-32-29-30-34-51(45)64-65(62)63)53-49(60(19,20)41-56(9,10)11)37-44(2)38-50(53)61(21,22)42-57(12,13)14/h29-30,32,34-38,46,62-63H,23-28,31,33,39-42H2,1-22H3.
What are the key properties of [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite?
[2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite has a molecular weight of 913.45 g/mol, XLogP of 18.85, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9,9-bis[4-methyl-2,6-bis(2,4,4-trimethylpentan-2-yl)phenyl]nonyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 88638189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).