3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol

C41H50N6O2 — CID 89439561

IUPAC3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(O)c(Cc2c(O)cc(C(C)(C)CC(C)(C)C)cc2-c2cccc3n[nH]nc23)c(-c2cccc3n[nH]nc23)c1
InChIInChI=1S/C41H50N6O2/c1-38(2,3)22-40(7,8)24-17-28(26-13-11-15-32-36(26)44-46-42-32)30(34(48)19-24)21-31-29(27-14-12-16-33-37(27)45-47-43-33)18-25(20-35(31)49)41(9,10)23-39(4,5)6/h11-20,48-49H,21-23H2,1-10H3,(H,42,44,46)(H,43,45,47)
InChIKeySKTQTZSCJZOOEB-UHFFFAOYSA-N
MW658.89 g/mol
LogP9.99
Rot. Bonds8

About 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol

3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 89439561) has the molecular formula C41H50N6O2 and a molecular weight of 658.89 g/mol. Its IUPAC name is 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID89439561
Molecular FormulaC41H50N6O2
Molecular Weight658.89 g/mol
Exact Mass658.40
IUPAC Name3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(O)c(Cc2c(O)cc(C(C)(C)CC(C)(C)C)cc2-c2cccc3n[nH]nc23)c(-c2cccc3n[nH]nc23)c1
InChIInChI=1S/C41H50N6O2/c1-38(2,3)22-40(7,8)24-17-28(26-13-11-15-32-36(26)44-46-42-32)30(34(48)19-24)21-31-29(27-14-12-16-33-37(27)45-47-43-33)18-25(20-35(31)49)41(9,10)23-39(4,5)6/h11-20,48-49H,21-23H2,1-10H3,(H,42,44,46)(H,43,45,47)
InChIKeySKTQTZSCJZOOEB-UHFFFAOYSA-N
XLogP9.99
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol (CID 89439561) is 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(O)c(Cc2c(O)cc(C(C)(C)CC(C)(C)C)cc2-c2cccc3n[nH]nc23)c(-c2cccc3n[nH]nc23)c1.
What is the InChIKey of 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is SKTQTZSCJZOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O2/c1-38(2,3)22-40(7,8)24-17-28(26-13-11-15-32-36(26)44-46-42-32)30(34(48)19-24)21-31-29(27-14-12-16-33-37(27)45-47-43-33)18-25(20-35(31)49)41(9,10)23-39(4,5)6/h11-20,48-49H,21-23H2,1-10H3,(H,42,44,46)(H,43,45,47).
What are the key properties of 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol?
3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 658.89 g/mol, XLogP of 9.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 89439561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).