tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite

C93H141O3P — CID 162463842

IUPACtris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite
SMILESCC(C)(C)C(c1cccc(C(OP(OC(c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)OC(c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c1)C(C)(C)C
InChIInChI=1S/C93H141O3P/c1-82(2,3)76(83(4,5)6)67-49-37-43-61(55-67)73(62-44-38-50-68(56-62)77(84(7,8)9)85(10,11)12)94-97(95-74(63-45-39-51-69(57-63)78(86(13,14)15)87(16,17)18)64-46-40-52-70(58-64)79(88(19,20)21)89(22,23)24)96-75(65-47-41-53-71(59-65)80(90(25,26)27)91(28,29)30)66-48-42-54-72(60-66)81(92(31,32)33)93(34,35)36/h37-60,73-81H,1-36H3
InChIKeyRQQFFBQZDQECRV-UHFFFAOYSA-N
MW1338.12 g/mol
LogP29.69
Rot. Bonds18

About tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite

tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite (PubChem CID 162463842) has the molecular formula C93H141O3P and a molecular weight of 1338.12 g/mol. Its IUPAC name is tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite.

Molecular Properties

Compound Nametris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite
PubChem CID162463842
Molecular FormulaC93H141O3P
Molecular Weight1338.12 g/mol
Exact Mass1337.06
IUPAC Nametris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite
SMILESCC(C)(C)C(c1cccc(C(OP(OC(c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)OC(c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c1)C(C)(C)C
InChIInChI=1S/C93H141O3P/c1-82(2,3)76(83(4,5)6)67-49-37-43-61(55-67)73(62-44-38-50-68(56-62)77(84(7,8)9)85(10,11)12)94-97(95-74(63-45-39-51-69(57-63)78(86(13,14)15)87(16,17)18)64-46-40-52-70(58-64)79(88(19,20)21)89(22,23)24)96-75(65-47-41-53-71(59-65)80(90(25,26)27)91(28,29)30)66-48-42-54-72(60-66)81(92(31,32)33)93(34,35)36/h37-60,73-81H,1-36H3
InChIKeyRQQFFBQZDQECRV-UHFFFAOYSA-N
XLogP29.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.12
LogP ≤ 529.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite?
The IUPAC name of tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite (CID 162463842) is tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite.
What is the SMILES notation for tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite?
The canonical SMILES for tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite is CC(C)(C)C(c1cccc(C(OP(OC(c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)OC(c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c2cccc(C(C(C)(C)C)C(C)(C)C)c2)c1)C(C)(C)C.
What is the InChIKey of tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite?
The InChIKey is RQQFFBQZDQECRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H141O3P/c1-82(2,3)76(83(4,5)6)67-49-37-43-61(55-67)73(62-44-38-50-68(56-62)77(84(7,8)9)85(10,11)12)94-97(95-74(63-45-39-51-69(57-63)78(86(13,14)15)87(16,17)18)64-46-40-52-70(58-64)79(88(19,20)21)89(22,23)24)96-75(65-47-41-53-71(59-65)80(90(25,26)27)91(28,29)30)66-48-42-54-72(60-66)81(92(31,32)33)93(34,35)36/h37-60,73-81H,1-36H3.
What are the key properties of tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite?
tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite has a molecular weight of 1338.12 g/mol, XLogP of 29.69, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[bis[3-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl] phosphite is sourced from PubChem (CID 162463842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).