4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol

C35H46N6O — CID 91025414

IUPAC4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol
SMILESCC(C)(C)CC(C)(C)c1c(C(c2ccc(O)cc2)c2ccc3n[nH]nc3c2C(C)(C)CC(C)(C)C)ccc2n[nH]nc12
InChIInChI=1S/C35H46N6O/c1-32(2,3)19-34(7,8)28-23(15-17-25-30(28)38-40-36-25)27(21-11-13-22(42)14-12-21)24-16-18-26-31(39-41-37-26)29(24)35(9,10)20-33(4,5)6/h11-18,27,42H,19-20H2,1-10H3,(H,36,38,40)(H,37,39,41)
InChIKeyPPKFLCAGIWFKDE-UHFFFAOYSA-N
MW566.79 g/mol
LogP8.54
Rot. Bonds7

About 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol

4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol (PubChem CID 91025414) has the molecular formula C35H46N6O and a molecular weight of 566.79 g/mol. Its IUPAC name is 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol.

Molecular Properties

Compound Name4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol
PubChem CID91025414
Molecular FormulaC35H46N6O
Molecular Weight566.79 g/mol
Exact Mass566.37
IUPAC Name4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol
SMILESCC(C)(C)CC(C)(C)c1c(C(c2ccc(O)cc2)c2ccc3n[nH]nc3c2C(C)(C)CC(C)(C)C)ccc2n[nH]nc12
InChIInChI=1S/C35H46N6O/c1-32(2,3)19-34(7,8)28-23(15-17-25-30(28)38-40-36-25)27(21-11-13-22(42)14-12-21)24-16-18-26-31(39-41-37-26)29(24)35(9,10)20-33(4,5)6/h11-18,27,42H,19-20H2,1-10H3,(H,36,38,40)(H,37,39,41)
InChIKeyPPKFLCAGIWFKDE-UHFFFAOYSA-N
XLogP8.54
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol?
The IUPAC name of 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol (CID 91025414) is 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol.
What is the SMILES notation for 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol?
The canonical SMILES for 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol is CC(C)(C)CC(C)(C)c1c(C(c2ccc(O)cc2)c2ccc3n[nH]nc3c2C(C)(C)CC(C)(C)C)ccc2n[nH]nc12.
What is the InChIKey of 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol?
The InChIKey is PPKFLCAGIWFKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O/c1-32(2,3)19-34(7,8)28-23(15-17-25-30(28)38-40-36-25)27(21-11-13-22(42)14-12-21)24-16-18-26-31(39-41-37-26)29(24)35(9,10)20-33(4,5)6/h11-18,27,42H,19-20H2,1-10H3,(H,36,38,40)(H,37,39,41).
What are the key properties of 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol?
4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol has a molecular weight of 566.79 g/mol, XLogP of 8.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(2,4,4-trimethylpentan-2-yl)-2H-benzotriazol-5-yl]methyl]phenol is sourced from PubChem (CID 91025414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).