4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole

C29H42N6 — CID 57142157

IUPAC4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole
SMILESCC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)c3n[nH]nc3c2)cc2n[nH]nc12
InChIInChI=1S/C29H42N6/c1-26(2,3)16-28(7,8)20-12-18(14-22-24(20)32-34-30-22)11-19-13-21(25-23(15-19)31-35-33-25)29(9,10)17-27(4,5)6/h12-15H,11,16-17H2,1-10H3,(H,30,32,34)(H,31,33,35)
InChIKeyCKZZKFTUDYDBNO-UHFFFAOYSA-N
MW474.70 g/mol
LogP7.25
Rot. Bonds6

About 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole

4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole (PubChem CID 57142157) has the molecular formula C29H42N6 and a molecular weight of 474.70 g/mol. Its IUPAC name is 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole.

Molecular Properties

Compound Name4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole
PubChem CID57142157
Molecular FormulaC29H42N6
Molecular Weight474.70 g/mol
Exact Mass474.35
IUPAC Name4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole
SMILESCC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)c3n[nH]nc3c2)cc2n[nH]nc12
InChIInChI=1S/C29H42N6/c1-26(2,3)16-28(7,8)20-12-18(14-22-24(20)32-34-30-22)11-19-13-21(25-23(15-19)31-35-33-25)29(9,10)17-27(4,5)6/h12-15H,11,16-17H2,1-10H3,(H,30,32,34)(H,31,33,35)
InChIKeyCKZZKFTUDYDBNO-UHFFFAOYSA-N
XLogP7.25
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.70
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole?
The IUPAC name of 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole (CID 57142157) is 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole.
What is the SMILES notation for 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole?
The canonical SMILES for 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole is CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)c3n[nH]nc3c2)cc2n[nH]nc12.
What is the InChIKey of 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole?
The InChIKey is CKZZKFTUDYDBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6/c1-26(2,3)16-28(7,8)20-12-18(14-22-24(20)32-34-30-22)11-19-13-21(25-23(15-19)31-35-33-25)29(9,10)17-27(4,5)6/h12-15H,11,16-17H2,1-10H3,(H,30,32,34)(H,31,33,35).
What are the key properties of 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole?
4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole has a molecular weight of 474.70 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,4-trimethylpentan-2-yl)-6-[[7-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]-2H-benzotriazole is sourced from PubChem (CID 57142157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).