bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate

C62H84N6O5 — CID 175306534

IUPACbis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
SMILESCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C50H74O5.2C6H5N3/c1-18-19-28-50(31-34-29-39(46(8,9)10)41(51)40(30-34)47(11,12)13,42(52)54-37-24-20-35(21-25-37)48(14,15)32-44(2,3)4)43(53)55-38-26-22-36(23-27-38)49(16,17)33-45(5,6)7;2*1-2-4-6-5(3-1)7-9-8-6/h20-27,29-30,51H,18-19,28,31-33H2,1-17H3;2*1-4H,(H,7,8,9)
InChIKeyIHNBVIIEDCWVTG-UHFFFAOYSA-N
MW993.39 g/mol
LogP15.26
Rot. Bonds13

About bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate

bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate (PubChem CID 175306534) has the molecular formula C62H84N6O5 and a molecular weight of 993.39 g/mol. Its IUPAC name is bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
PubChem CID175306534
Molecular FormulaC62H84N6O5
Molecular Weight993.39 g/mol
Exact Mass992.65
IUPAC Namebis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
SMILESCCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C50H74O5.2C6H5N3/c1-18-19-28-50(31-34-29-39(46(8,9)10)41(51)40(30-34)47(11,12)13,42(52)54-37-24-20-35(21-25-37)48(14,15)32-44(2,3)4)43(53)55-38-26-22-36(23-27-38)49(16,17)33-45(5,6)7;2*1-2-4-6-5(3-1)7-9-8-6/h20-27,29-30,51H,18-19,28,31-33H2,1-17H3;2*1-4H,(H,7,8,9)
InChIKeyIHNBVIIEDCWVTG-UHFFFAOYSA-N
XLogP15.26
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.39
LogP ≤ 515.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis[(3-tert-butyl-5-hydroxyphenyl)methyl]propanedioate
CID 23302106
bis(2-sulfanyldodecan-2-yl) 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 87696754
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825092

Frequently Asked Questions

What is the IUPAC name of bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate (CID 175306534) is bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate is CCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.c1ccc2n[nH]nc2c1.c1ccc2n[nH]nc2c1.
What is the InChIKey of bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
The InChIKey is IHNBVIIEDCWVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74O5.2C6H5N3/c1-18-19-28-50(31-34-29-39(46(8,9)10)41(51)40(30-34)47(11,12)13,42(52)54-37-24-20-35(21-25-37)48(14,15)32-44(2,3)4)43(53)55-38-26-22-36(23-27-38)49(16,17)33-45(5,6)7;2*1-2-4-6-5(3-1)7-9-8-6/h20-27,29-30,51H,18-19,28,31-33H2,1-17H3;2*1-4H,(H,7,8,9).
What are the key properties of bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 993.39 g/mol, XLogP of 15.26, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2H-benzotriazole);bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 175306534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).