1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite

C62H106O7P2 — CID 159604140

IUPAC1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite
SMILESCC(C)CCCCCCCc1c(Oc2c(C(C)(C)C)cccc2C(C)(C)C)c(C(C)(C)C)c(CCCCCCCC(C)C)c(Oc2c(C(C)(C)C)cccc2C(C)(C)C)c1C(C)(C)C.OP(O)OP(O)O
InChIInChI=1S/C62H102O2.H4O5P2/c1-43(2)35-29-25-23-27-31-37-45-51(61(17,18)19)54(64-56-49(59(11,12)13)41-34-42-50(56)60(14,15)16)46(38-32-28-24-26-30-36-44(3)4)52(62(20,21)22)53(45)63-55-47(57(5,6)7)39-33-40-48(55)58(8,9)10;1-6(2)5-7(3)4/h33-34,39-44H,23-32,35-38H2,1-22H3;1-4H
InChIKeyMLVZGEOLUOZPDF-UHFFFAOYSA-N
MW1025.47 g/mol
LogP19.56
Rot. Bonds22

About 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite

1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 159604140) has the molecular formula C62H106O7P2 and a molecular weight of 1025.47 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID159604140
Molecular FormulaC62H106O7P2
Molecular Weight1025.47 g/mol
Exact Mass1024.74
IUPAC Name1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite
SMILESCC(C)CCCCCCCc1c(Oc2c(C(C)(C)C)cccc2C(C)(C)C)c(C(C)(C)C)c(CCCCCCCC(C)C)c(Oc2c(C(C)(C)C)cccc2C(C)(C)C)c1C(C)(C)C.OP(O)OP(O)O
InChIInChI=1S/C62H102O2.H4O5P2/c1-43(2)35-29-25-23-27-31-37-45-51(61(17,18)19)54(64-56-49(59(11,12)13)41-34-42-50(56)60(14,15)16)46(38-32-28-24-26-30-36-44(3)4)52(62(20,21)22)53(45)63-55-47(57(5,6)7)39-33-40-48(55)58(8,9)10;1-6(2)5-7(3)4/h33-34,39-44H,23-32,35-38H2,1-22H3;1-4H
InChIKeyMLVZGEOLUOZPDF-UHFFFAOYSA-N
XLogP19.56
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.47
LogP ≤ 519.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[4-[2-[4-dihydroxyphosphanyloxy-2,3-bis(8-methylnonyl)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)phenyl] dihydrogen phosphite
CID 87775373
(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl 11-methyldodecyl phosphite
CID 175414362
1-tert-butyl-2-[2-(6-methylheptyl)phenyl]benzene
CID 54002982
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
1,3-ditert-butyl-2-tridecylbenzene
CID 56637291
2,6-ditert-butylphenol;6-methylheptyl propanoate
CID 175093324
2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol
CID 88774454
2,6-bis(6-methylheptyl)phenol
CID 14252215
1-(2-tert-butylphenyl)-5-methylhexan-1-ol
CID 115829952
bis(6-methylheptyl) hydrogen phosphite;1,2-xylene
CID 175467030
2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
CID 23502377
2,6-ditert-butyl-4-(7-methyloctoxymethyl)phenol
CID 139750570

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite (CID 159604140) is 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite is CC(C)CCCCCCCc1c(Oc2c(C(C)(C)C)cccc2C(C)(C)C)c(C(C)(C)C)c(CCCCCCCC(C)C)c(Oc2c(C(C)(C)C)cccc2C(C)(C)C)c1C(C)(C)C.OP(O)OP(O)O.
What is the InChIKey of 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is MLVZGEOLUOZPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H102O2.H4O5P2/c1-43(2)35-29-25-23-27-31-37-45-51(61(17,18)19)54(64-56-49(59(11,12)13)41-34-42-50(56)60(14,15)16)46(38-32-28-24-26-30-36-44(3)4)52(62(20,21)22)53(45)63-55-47(57(5,6)7)39-33-40-48(55)58(8,9)10;1-6(2)5-7(3)4/h33-34,39-44H,23-32,35-38H2,1-22H3;1-4H.
What are the key properties of 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite?
1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 1025.47 g/mol, XLogP of 19.56, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 159604140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).