[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate

C34H43N3O3 — CID 118443326

IUPAC[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(OC(=O)OC(C)(C)C)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C34H43N3O3/c1-31(2,3)22-33(7,8)24-20-25(34(9,10)23-16-12-11-13-17-23)29(39-30(38)40-32(4,5)6)28(21-24)37-35-26-18-14-15-19-27(26)36-37/h11-21H,22H2,1-10H3
InChIKeyVBURGRKFBHKPFN-UHFFFAOYSA-N
MW541.74 g/mol
LogP8.77
Rot. Bonds6

About [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate

[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate (PubChem CID 118443326) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
PubChem CID118443326
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC Name[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(OC(=O)OC(C)(C)C)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C34H43N3O3/c1-31(2,3)22-33(7,8)24-20-25(34(9,10)23-16-12-11-13-17-23)29(39-30(38)40-32(4,5)6)28(21-24)37-35-26-18-14-15-19-27(26)36-37/h11-21H,22H2,1-10H3
InChIKeyVBURGRKFBHKPFN-UHFFFAOYSA-N
XLogP8.77
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzo[f]benzotriazole-5,8-dione
CID 162700819
sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 58965339
tert-butyl [2-(5-methylbenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 20702877
tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 15475804
2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6,7-bis(trifluoromethyl)benzo[f]benzotriazole-5,8-dione
CID 146666336
5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one
CID 59390306
2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 175787230
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate
CID 22595031
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-phenylurea
CID 137167471
2-[3-butoxy-2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole
CID 135185378
2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 12010655
2-[2-nitroso-3,5-bis(2-phenylpropan-2-yl)phenyl]benzotriazole
CID 166970938

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate?
The IUPAC name of [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate (CID 118443326) is [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate?
The canonical SMILES for [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate is CC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(OC(=O)OC(C)(C)C)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate?
The InChIKey is VBURGRKFBHKPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-31(2,3)22-33(7,8)24-20-25(34(9,10)23-16-12-11-13-17-23)29(39-30(38)40-32(4,5)6)28(21-24)37-35-26-18-14-15-19-27(26)36-37/h11-21H,22H2,1-10H3.
What are the key properties of [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate?
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate has a molecular weight of 541.74 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate is sourced from PubChem (CID 118443326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).