1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)

C68H116O18P4 — CID 160608742

IUPAC1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.CCCCCCCCCc1ccccc1C(O)(c1ccccc1CCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C35H56O4.C33H52O4.2H4O5P2/c1-3-5-7-9-11-13-15-21-30-23-17-19-25-32(30)35(39,34(27-36,28-37)29-38)33-26-20-18-24-31(33)22-16-14-12-10-8-6-4-2;1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;2*1-6(2)5-7(3)4/h17-20,23-26,36-39H,3-16,21-22,27-29H2,1-2H3;13-18,34-37H,19-21H2,1-12H3;2*1-4H
InChIKeyRFFNPNHZOUDKNQ-UHFFFAOYSA-N
MW1345.55 g/mol
LogP12.40
Rot. Bonds32

About 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)

1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) (PubChem CID 160608742) has the molecular formula C68H116O18P4 and a molecular weight of 1345.55 g/mol. Its IUPAC name is 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite).

Molecular Properties

Compound Name1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
PubChem CID160608742
Molecular FormulaC68H116O18P4
Molecular Weight1345.55 g/mol
Exact Mass1344.71
IUPAC Name1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.CCCCCCCCCc1ccccc1C(O)(c1ccccc1CCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O
InChIInChI=1S/C35H56O4.C33H52O4.2H4O5P2/c1-3-5-7-9-11-13-15-21-30-23-17-19-25-32(30)35(39,34(27-36,28-37)29-38)33-26-20-18-24-31(33)22-16-14-12-10-8-6-4-2;1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;2*1-6(2)5-7(3)4/h17-20,23-26,36-39H,3-16,21-22,27-29H2,1-2H3;13-18,34-37H,19-21H2,1-12H3;2*1-4H
InChIKeyRFFNPNHZOUDKNQ-UHFFFAOYSA-N
XLogP12.40
TPSA342.14 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.55
LogP ≤ 512.40
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

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

1,1-bis(2,6-dibutylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158506622
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 162015584
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 159607866
2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;2-nonylphenol
CID 159052970
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027
1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158991670
2,2-bis(hydroxymethyl)propane-1,3-diol;(2,6-ditert-butyl-4-methylphenyl) dihydroxyphosphanyl (2-nonylphenyl) phosphite
CID 175414345
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite
CID 54322548
(2,5-ditert-butyl-4-octylphenyl) dihydrogen phosphite
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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
The IUPAC name of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) (CID 160608742) is 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite).
What is the SMILES notation for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
The canonical SMILES for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) is CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.CCCCCCCCCc1ccccc1C(O)(c1ccccc1CCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.OP(O)OP(O)O.
What is the InChIKey of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
The InChIKey is RFFNPNHZOUDKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4.C33H52O4.2H4O5P2/c1-3-5-7-9-11-13-15-21-30-23-17-19-25-32(30)35(39,34(27-36,28-37)29-38)33-26-20-18-24-31(33)22-16-14-12-10-8-6-4-2;1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;2*1-6(2)5-7(3)4/h17-20,23-26,36-39H,3-16,21-22,27-29H2,1-2H3;13-18,34-37H,19-21H2,1-12H3;2*1-4H.
What are the key properties of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)?
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) has a molecular weight of 1345.55 g/mol, XLogP of 12.40, 32 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite) is sourced from PubChem (CID 160608742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).