2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol

C29H43N3O — CID 135326392

IUPAC2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol
SMILESCC(C)C(C(c1ccc(O)c(-n2nc3ccccc3n2)c1)C(C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H43N3O/c1-18(2)26(28(5,6)7)25(27(19(3)4)29(8,9)10)20-15-16-24(33)23(17-20)32-30-21-13-11-12-14-22(21)31-32/h11-19,25-27,33H,1-10H3
InChIKeyXMFGFUVTSDNWNJ-UHFFFAOYSA-N
MW449.68 g/mol
LogP7.85
Rot. Bonds6

About 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol

2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol (PubChem CID 135326392) has the molecular formula C29H43N3O and a molecular weight of 449.68 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol
PubChem CID135326392
Molecular FormulaC29H43N3O
Molecular Weight449.68 g/mol
Exact Mass449.34
IUPAC Name2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol
SMILESCC(C)C(C(c1ccc(O)c(-n2nc3ccccc3n2)c1)C(C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H43N3O/c1-18(2)26(28(5,6)7)25(27(19(3)4)29(8,9)10)20-15-16-24(33)23(17-20)32-30-21-13-11-12-14-22(21)31-32/h11-19,25-27,33H,1-10H3
InChIKeyXMFGFUVTSDNWNJ-UHFFFAOYSA-N
XLogP7.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol (CID 135326392) is 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol is CC(C)C(C(c1ccc(O)c(-n2nc3ccccc3n2)c1)C(C(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol?
The InChIKey is XMFGFUVTSDNWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O/c1-18(2)26(28(5,6)7)25(27(19(3)4)29(8,9)10)20-15-16-24(33)23(17-20)32-30-21-13-11-12-14-22(21)31-32/h11-19,25-27,33H,1-10H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol?
2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol has a molecular weight of 449.68 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol is sourced from PubChem (CID 135326392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).