2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol

C62H78ClN9O4 — CID 172773941

About 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol

2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol (PubChem CID 172773941) has the molecular formula C62H78ClN9O4 and a molecular weight of 1048.82 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
• PubChem CID: 172773941
• Molecular Formula: C62H78ClN9O4
• Molecular Weight: 1048.82 g/mol
• Exact Mass: 1047.59
• IUPAC Name: 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
• SMILES: CC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.CCCCCCCCOc1ccc(-n2nc3ccccc3n2)c(O)c1
• InChI: InChI=1S/C22H29N3O.C20H24ClN3O.C20H25N3O2/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;1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24;1-2-3-4-5-6-9-14-25-16-12-13-19(20(24)15-16)23-21-17-10-7-8-11-18(17)22-23/h9-14,26H,7-8H2,1-6H3;7-11,25H,1-6H3;7-8,10-13,15,24H,2-6,9,14H2,1H3
• InChIKey: NIHHTOMDBHUOJX-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 162.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.82
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol?

The IUPAC name of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol (CID 172773941) is 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol.

What is the SMILES notation for 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol?

The canonical SMILES for 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol is CC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.CCCCCCCCOc1ccc(-n2nc3ccccc3n2)c(O)c1.

What is the InChIKey of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol?

The InChIKey is NIHHTOMDBHUOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.C20H24ClN3O.C20H25N3O2/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;1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24;1-2-3-4-5-6-9-14-25-16-12-13-19(20(24)15-16)23-21-17-10-7-8-11-18(17)22-23/h9-14,26H,7-8H2,1-6H3;7-11,25H,1-6H3;7-8,10-13,15,24H,2-6,9,14H2,1H3.

What are the key properties of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol?

2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol has a molecular weight of 1048.82 g/mol, XLogP of 15.74, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol is sourced from PubChem (CID 172773941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).