carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)

C59H68F6O4Zr — CID 140918437

About carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)

carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+) (PubChem CID 140918437) has the molecular formula C59H68F6O4Zr and a molecular weight of 1046.40 g/mol. Its IUPAC name is carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+).

Molecular Properties

• Compound Name: carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)
• PubChem CID: 140918437
• Molecular Formula: C59H68F6O4Zr
• Molecular Weight: 1046.40 g/mol
• Exact Mass: 1044.41
• IUPAC Name: carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)
• SMILES: Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c(-c2c(OCCCOc3cc(F)c(F)c(F)c3-c3cc(C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3O)cc(F)c(F)c2F)c1.[CH3-].[CH3-].[Zr+2]
• InChI: InChI=1S/C57H62F6O4.2CH3.Zr/c1-30-18-38(32-22-34(54(3,4)5)26-35(23-32)55(6,7)8)52(64)40(20-30)46-44(28-42(58)48(60)50(46)62)66-16-15-17-67-45-29-43(59)49(61)51(63)47(45)41-21-31(2)19-39(53(41)65)33-24-36(56(9,10)11)27-37(25-33)57(12,13)14;;;/h18-29,64-65H,15-17H2,1-14H3;2*1H3;/q;2*-1;+2
• InChIKey: ZJYPRHQLVFLTOU-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.40
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)?

The IUPAC name of carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+) (CID 140918437) is carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+).

What is the SMILES notation for carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)?

The canonical SMILES for carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+) is Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c(-c2c(OCCCOc3cc(F)c(F)c(F)c3-c3cc(C)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3O)cc(F)c(F)c2F)c1.[CH3-].[CH3-].[Zr+2].

What is the InChIKey of carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)?

The InChIKey is ZJYPRHQLVFLTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62F6O4.2CH3.Zr/c1-30-18-38(32-22-34(54(3,4)5)26-35(23-32)55(6,7)8)52(64)40(20-30)46-44(28-42(58)48(60)50(46)62)66-16-15-17-67-45-29-43(59)49(61)51(63)47(45)41-21-31(2)19-39(53(41)65)33-24-36(56(9,10)11)27-37(25-33)57(12,13)14;;;/h18-29,64-65H,15-17H2,1-14H3;2*1H3;/q;2*-1;+2.

What are the key properties of carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)?

carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+) has a molecular weight of 1046.40 g/mol, XLogP of 17.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+) is sourced from PubChem (CID 140918437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).