2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate

C111H127N15O22 — CID 161071878

IUPAC2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate
SMILESCC(C)(C)c1cc(CCCO)cc(-n2nc3ccccc3n2)c1O.CC(C)(C)c1cc(CCCOC(=O)CC(C(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C(CC(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C84H94N12O12.C19H23N3O2.C8H10O8/c1-81(2,3)57-41-51(45-69(75(57)99)93-85-61-29-13-14-30-62(61)86-93)25-21-37-105-73(97)49-55(79(103)107-39-23-27-53-43-59(83(7,8)9)77(101)71(47-53)95-89-65-33-17-18-34-66(65)90-95)56(80(104)108-40-24-28-54-44-60(84(10,11)12)78(102)72(48-54)96-91-67-35-19-20-36-68(67)92-96)50-74(98)106-38-22-26-52-42-58(82(4,5)6)76(100)70(46-52)94-87-63-31-15-16-32-64(63)88-94;1-19(2,3)14-11-13(7-6-10-23)12-17(18(14)24)22-20-15-8-4-5-9-16(15)21-22;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h13-20,29-36,41-48,55-56,99-102H,21-28,37-40,49-50H2,1-12H3;4-5,8-9,11-12,23-24H,6-7,10H2,1-3H3;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyUETNZOFASLAQJB-UHFFFAOYSA-N
MW2023.32 g/mol
LogP17.34
Rot. Bonds38

About 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate

2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate (PubChem CID 161071878) has the molecular formula C111H127N15O22 and a molecular weight of 2023.32 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate
PubChem CID161071878
Molecular FormulaC111H127N15O22
Molecular Weight2023.32 g/mol
Exact Mass2021.93
IUPAC Name2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate
SMILESCC(C)(C)c1cc(CCCO)cc(-n2nc3ccccc3n2)c1O.CC(C)(C)c1cc(CCCOC(=O)CC(C(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C(CC(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C84H94N12O12.C19H23N3O2.C8H10O8/c1-81(2,3)57-41-51(45-69(75(57)99)93-85-61-29-13-14-30-62(61)86-93)25-21-37-105-73(97)49-55(79(103)107-39-23-27-53-43-59(83(7,8)9)77(101)71(47-53)95-89-65-33-17-18-34-66(65)90-95)56(80(104)108-40-24-28-54-44-60(84(10,11)12)78(102)72(48-54)96-91-67-35-19-20-36-68(67)92-96)50-74(98)106-38-22-26-52-42-58(82(4,5)6)76(100)70(46-52)94-87-63-31-15-16-32-64(63)88-94;1-19(2,3)14-11-13(7-6-10-23)12-17(18(14)24)22-20-15-8-4-5-9-16(15)21-22;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h13-20,29-36,41-48,55-56,99-102H,21-28,37-40,49-50H2,1-12H3;4-5,8-9,11-12,23-24H,6-7,10H2,1-3H3;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyUETNZOFASLAQJB-UHFFFAOYSA-N
XLogP17.34
TPSA529.33 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002023.32
LogP ≤ 517.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate (CID 161071878) is 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate is CC(C)(C)c1cc(CCCO)cc(-n2nc3ccccc3n2)c1O.CC(C)(C)c1cc(CCCOC(=O)CC(C(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C(CC(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)C(=O)OCCCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate?
The InChIKey is UETNZOFASLAQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H94N12O12.C19H23N3O2.C8H10O8/c1-81(2,3)57-41-51(45-69(75(57)99)93-85-61-29-13-14-30-62(61)86-93)25-21-37-105-73(97)49-55(79(103)107-39-23-27-53-43-59(83(7,8)9)77(101)71(47-53)95-89-65-33-17-18-34-66(65)90-95)56(80(104)108-40-24-28-54-44-60(84(10,11)12)78(102)72(48-54)96-91-67-35-19-20-36-68(67)92-96)50-74(98)106-38-22-26-52-42-58(82(4,5)6)76(100)70(46-52)94-87-63-31-15-16-32-64(63)88-94;1-19(2,3)14-11-13(7-6-10-23)12-17(18(14)24)22-20-15-8-4-5-9-16(15)21-22;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h13-20,29-36,41-48,55-56,99-102H,21-28,37-40,49-50H2,1-12H3;4-5,8-9,11-12,23-24H,6-7,10H2,1-3H3;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate?
2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate has a molecular weight of 2023.32 g/mol, XLogP of 17.34, 38 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-tert-butyl-4-(3-hydroxypropyl)phenol;butane-1,2,3,4-tetracarboxylic acid;tetrakis[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propyl] butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 161071878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).