acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)

C116H168N12O6 — CID 139173166

About acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)

acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate) (PubChem CID 139173166) has the molecular formula C116H168N12O6 and a molecular weight of 1826.70 g/mol. Its IUPAC name is acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate).

Molecular Properties

• Compound Name: acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)
• PubChem CID: 139173166
• Molecular Formula: C116H168N12O6
• Molecular Weight: 1826.70 g/mol
• Exact Mass: 1825.32
• IUPAC Name: acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)
• SMILES: CC(=O)O.CC(=O)O.CC(C)(C)c1cc(-[n+]2c3cc(C(C)(C)C)cc(C(C)(C)C)c3nn2-c2c(-n3nnc4c(C(C)(C)C)cc(C(C)(C)C)cc43)cc(C(C)(C)C)cc2C(C)(C)C)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(-[n+]2c3cc(C(C)(C)C)cc(C(C)(C)C)c3nn2-c2c(-n3nnc4c(C(C)(C)C)cc(C(C)(C)C)cc43)cc(C(C)(C)C)cc2C(C)(C)C)c([O-])c(C(C)(C)C)c1
• InChI: InChI=1S/2C56H80N6O.2C2H4O2/c2*1-49(2,3)33-25-37(53(13,14)15)45-41(29-33)60(59-57-45)43-31-35(51(7,8)9)27-39(55(19,20)21)47(43)62-58-46-38(54(16,17)18)26-34(50(4,5)6)30-42(46)61(62)44-32-36(52(10,11)12)28-40(48(44)63)56(22,23)24;2*1-2(3)4/h2*25-32H,1-24H3;2*1H3,(H,3,4)
• InChIKey: DDSJNNZWTKVPHR-UHFFFAOYSA-N
• XLogP: 27.16
• TPSA: 225.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.70
LogP ≤ 5	27.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)?

The IUPAC name of acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate) (CID 139173166) is acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate).

What is the SMILES notation for acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)?

The canonical SMILES for acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate) is CC(=O)O.CC(=O)O.CC(C)(C)c1cc(-[n+]2c3cc(C(C)(C)C)cc(C(C)(C)C)c3nn2-c2c(-n3nnc4c(C(C)(C)C)cc(C(C)(C)C)cc43)cc(C(C)(C)C)cc2C(C)(C)C)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(-[n+]2c3cc(C(C)(C)C)cc(C(C)(C)C)c3nn2-c2c(-n3nnc4c(C(C)(C)C)cc(C(C)(C)C)cc43)cc(C(C)(C)C)cc2C(C)(C)C)c([O-])c(C(C)(C)C)c1.

What is the InChIKey of acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)?

The InChIKey is DDSJNNZWTKVPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H80N6O.2C2H4O2/c2*1-49(2,3)33-25-37(53(13,14)15)45-41(29-33)60(59-57-45)43-31-35(51(7,8)9)27-39(55(19,20)21)47(43)62-58-46-38(54(16,17)18)26-34(50(4,5)6)30-42(46)61(62)44-32-36(52(10,11)12)28-40(48(44)63)56(22,23)24;2*1-2(3)4/h2*25-32H,1-24H3;2*1H3,(H,3,4).

What are the key properties of acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate)?

acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate) has a molecular weight of 1826.70 g/mol, XLogP of 27.16, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis(2,4-ditert-butyl-6-[4,6-ditert-butyl-2-[2,4-ditert-butyl-6-(4,6-ditert-butylbenzotriazol-1-yl)phenyl]benzotriazol-1-ium-1-yl]phenolate) is sourced from PubChem (CID 139173166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).