(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate

C131H182O20P2 — CID 139639458

IUPAC(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(C3(C(C)(C)CO)OC4(c5c(C(C)(C)C)cc(C(=O)Oc6ccc(C(C)(C)C)cc6C(C)(C)C)cc5C(C)(C)C)OP5OC6(O5)OC5(C(C)(C)CO)OP7OC(O7)(O5)C64C(c4c(C(C)(C)C)cc(C(=O)Oc5ccc(C(C)(C)C)cc5C(C)(C)C)cc4C(C)(C)C)(c4c(C(C)(C)C)cc(C(=O)Oc5ccc(C(C)(C)C)cc5C(C)(C)C)cc4C(C)(C)C)O3)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C131H182O20P2/c1-107(2,3)79-53-57-95(83(69-79)111(13,14)15)138-103(134)75-61-87(115(25,26)27)99(88(62-75)116(28,29)30)125(100-89(117(31,32)33)63-76(64-90(100)118(34,35)36)104(135)139-96-58-54-80(108(4,5)6)70-84(96)112(16,17)18)128-127(146-152-148-130(128,149-152)144-129(124(51,52)74-133)145-131(128)150-153(147-129)151-131,102-93(121(43,44)45)67-78(68-94(102)122(46,47)48)106(137)141-98-60-56-82(110(10,11)12)72-86(98)114(22,23)24)143-126(142-125,123(49,50)73-132)101-91(119(37,38)39)65-77(66-92(101)120(40,41)42)105(136)140-97-59-55-81(109(7,8)9)71-85(97)113(19,20)21/h53-72,132-133H,73-74H2,1-52H3
InChIKeyDLCAIMGRFVYTFE-UHFFFAOYSA-N
MW2138.82 g/mol
LogP32.96
Rot. Bonds16

About (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate

(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate (PubChem CID 139639458) has the molecular formula C131H182O20P2 and a molecular weight of 2138.82 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate
PubChem CID139639458
Molecular FormulaC131H182O20P2
Molecular Weight2138.82 g/mol
Exact Mass2137.27
IUPAC Name(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(C3(C(C)(C)CO)OC4(c5c(C(C)(C)C)cc(C(=O)Oc6ccc(C(C)(C)C)cc6C(C)(C)C)cc5C(C)(C)C)OP5OC6(O5)OC5(C(C)(C)CO)OP7OC(O7)(O5)C64C(c4c(C(C)(C)C)cc(C(=O)Oc5ccc(C(C)(C)C)cc5C(C)(C)C)cc4C(C)(C)C)(c4c(C(C)(C)C)cc(C(=O)Oc5ccc(C(C)(C)C)cc5C(C)(C)C)cc4C(C)(C)C)O3)c(C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C131H182O20P2/c1-107(2,3)79-53-57-95(83(69-79)111(13,14)15)138-103(134)75-61-87(115(25,26)27)99(88(62-75)116(28,29)30)125(100-89(117(31,32)33)63-76(64-90(100)118(34,35)36)104(135)139-96-58-54-80(108(4,5)6)70-84(96)112(16,17)18)128-127(146-152-148-130(128,149-152)144-129(124(51,52)74-133)145-131(128)150-153(147-129)151-131,102-93(121(43,44)45)67-78(68-94(102)122(46,47)48)106(137)141-98-60-56-82(110(10,11)12)72-86(98)114(22,23)24)143-126(142-125,123(49,50)73-132)101-91(119(37,38)39)65-77(66-92(101)120(40,41)42)105(136)140-97-59-55-81(109(7,8)9)71-85(97)113(19,20)21/h53-72,132-133H,73-74H2,1-52H3
InChIKeyDLCAIMGRFVYTFE-UHFFFAOYSA-N
XLogP32.96
TPSA237.96 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002138.82
LogP ≤ 532.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate?
The IUPAC name of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate (CID 139639458) is (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate is CC(C)(C)c1ccc(OC(=O)c2cc(C(C)(C)C)c(C3(C(C)(C)CO)OC4(c5c(C(C)(C)C)cc(C(=O)Oc6ccc(C(C)(C)C)cc6C(C)(C)C)cc5C(C)(C)C)OP5OC6(O5)OC5(C(C)(C)CO)OP7OC(O7)(O5)C64C(c4c(C(C)(C)C)cc(C(=O)Oc5ccc(C(C)(C)C)cc5C(C)(C)C)cc4C(C)(C)C)(c4c(C(C)(C)C)cc(C(=O)Oc5ccc(C(C)(C)C)cc5C(C)(C)C)cc4C(C)(C)C)O3)c(C(C)(C)C)c2)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate?
The InChIKey is DLCAIMGRFVYTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H182O20P2/c1-107(2,3)79-53-57-95(83(69-79)111(13,14)15)138-103(134)75-61-87(115(25,26)27)99(88(62-75)116(28,29)30)125(100-89(117(31,32)33)63-76(64-90(100)118(34,35)36)104(135)139-96-58-54-80(108(4,5)6)70-84(96)112(16,17)18)128-127(146-152-148-130(128,149-152)144-129(124(51,52)74-133)145-131(128)150-153(147-129)151-131,102-93(121(43,44)45)67-78(68-94(102)122(46,47)48)106(137)141-98-60-56-82(110(10,11)12)72-86(98)114(22,23)24)143-126(142-125,123(49,50)73-132)101-91(119(37,38)39)65-77(66-92(101)120(40,41)42)105(136)140-97-59-55-81(109(7,8)9)71-85(97)113(19,20)21/h53-72,132-133H,73-74H2,1-52H3.
What are the key properties of (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate?
(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate has a molecular weight of 2138.82 g/mol, XLogP of 32.96, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[3,5,7-tris[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-5,13-bis(1-hydroxy-2-methylpropan-2-yl)-4,6,8,10,12,14,16,17,18,19-decaoxa-9,15-diphosphahexacyclo[11.3.1.11,15.19,11.02,7.02,11]nonadecan-3-yl]benzoate is sourced from PubChem (CID 139639458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).