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

C35H33F6N3O3 — CID 146666336

About 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

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 (PubChem CID 146666336) has the molecular formula C35H33F6N3O3 and a molecular weight of 657.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146666336
• Molecular Formula: C35H33F6N3O3
• Molecular Weight: 657.66 g/mol
• Exact Mass: 657.24
• IUPAC Name: 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
• SMILES: CC(C)(C)CC(C)(C)c1cc(-n2nc3cc4c(cc3n2)C(=O)C(C(F)(F)F)=C(C(F)(F)F)C4=O)c(O)c(C(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C35H33F6N3O3/c1-31(2,3)17-32(4,5)19-13-22(33(6,7)18-11-9-8-10-12-18)30(47)25(14-19)44-42-23-15-20-21(16-24(23)43-44)29(46)27(35(39,40)41)26(28(20)45)34(36,37)38/h8-16,47H,17H2,1-7H3
• InChIKey: QFIRRPXWHAKDIH-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.66
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)CC(C)(C)c1cc(-n2nc3cc4c(cc3n2)C(=O)C(C(F)(F)F)=C(C(F)(F)F)C4=O)c(O)c(C(C)(C)c2ccccc2)c1.

What is the InChIKey of 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?

The InChIKey is QFIRRPXWHAKDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F6N3O3/c1-31(2,3)17-32(4,5)19-13-22(33(6,7)18-11-9-8-10-12-18)30(47)25(14-19)44-42-23-15-20-21(16-24(23)43-44)29(46)27(35(39,40)41)26(28(20)45)34(36,37)38/h8-16,47H,17H2,1-7H3.

What are the key properties of 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?

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 has a molecular weight of 657.66 g/mol, XLogP of 8.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146666336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).