2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol

C28H34N6O — CID 87700797

IUPAC2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H29N3O.C6H5N3/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;1-2-4-6-5(3-1)7-9-8-6/h9-14,26H,7-8H2,1-6H3;1-4H,(H,7,8,9)
InChIKeyNIXPZFYOBAAUAK-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.46
Rot. Bonds5

About 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol

2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol (PubChem CID 87700797) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
PubChem CID87700797
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C22H29N3O.C6H5N3/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;1-2-4-6-5(3-1)7-9-8-6/h9-14,26H,7-8H2,1-6H3;1-4H,(H,7,8,9)
InChIKeyNIXPZFYOBAAUAK-UHFFFAOYSA-N
XLogP6.46
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The IUPAC name of 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol (CID 87700797) is 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The InChIKey is NIXPZFYOBAAUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.C6H5N3/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;1-2-4-6-5(3-1)7-9-8-6/h9-14,26H,7-8H2,1-6H3;1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol has a molecular weight of 470.62 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 87700797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).