4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol

C21H24N6O — CID 150026246

IUPAC4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol
SMILESC=CC(c1cccc2n[nH]nc12)(c1cccc2n[nH]nc12)C(C)(C)C(C)(C)O
InChIInChI=1S/C21H24N6O/c1-6-21(19(2,3)20(4,5)28,13-9-7-11-15-17(13)24-26-22-15)14-10-8-12-16-18(14)25-27-23-16/h6-12,28H,1H2,2-5H3,(H,22,24,26)(H,23,25,27)
InChIKeyDGHQAROSQYHYAE-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.50
Rot. Bonds5

About 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol

4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol (PubChem CID 150026246) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol.

Molecular Properties

Compound Name4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol
PubChem CID150026246
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol
SMILESC=CC(c1cccc2n[nH]nc12)(c1cccc2n[nH]nc12)C(C)(C)C(C)(C)O
InChIInChI=1S/C21H24N6O/c1-6-21(19(2,3)20(4,5)28,13-9-7-11-15-17(13)24-26-22-15)14-10-8-12-16-18(14)25-27-23-16/h6-12,28H,1H2,2-5H3,(H,22,24,26)(H,23,25,27)
InChIKeyDGHQAROSQYHYAE-UHFFFAOYSA-N
XLogP3.50
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-tert-butylphenyl)-2H-benzotriazole
CID 154366166
4-trityl-2H-benzotriazole
CID 176842365
2H-benzotriazol-4-ylmercury
CID 70502598
2H-benzotriazol-4-ylboronic acid
CID 119085064
2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol
CID 22035560
4-methylsulfonyl-2H-benzotriazole
CID 54569293
2-(2H-benzotriazol-4-yl)acetaldehyde
CID 22406141
2H-benzotriazol-4-yl-methyl-oxoazanium
CID 142034313
2H-benzotriazol-4-amine;dihydrochloride
CID 162339490
2-[2-[3-(2H-benzotriazol-4-yl)-5-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenol
CID 141211164
N-(2H-benzotriazol-4-ylmethyl)-N-propylpropan-1-amine
CID 67606886
sodium;2H-benzotriazole-4-sulfonic acid;hydride;silver
CID 173386436

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol?
The IUPAC name of 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol (CID 150026246) is 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol.
What is the SMILES notation for 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol?
The canonical SMILES for 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol is C=CC(c1cccc2n[nH]nc12)(c1cccc2n[nH]nc12)C(C)(C)C(C)(C)O.
What is the InChIKey of 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol?
The InChIKey is DGHQAROSQYHYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-6-21(19(2,3)20(4,5)28,13-9-7-11-15-17(13)24-26-22-15)14-10-8-12-16-18(14)25-27-23-16/h6-12,28H,1H2,2-5H3,(H,22,24,26)(H,23,25,27).
What are the key properties of 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol?
4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol has a molecular weight of 376.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2H-benzotriazol-4-yl)-2,3,3-trimethylhex-5-en-2-ol is sourced from PubChem (CID 150026246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).