carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)

C46H38N2O2S2Zr — CID 169283759

About carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)

carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+) (PubChem CID 169283759) has the molecular formula C46H38N2O2S2Zr and a molecular weight of 806.18 g/mol. Its IUPAC name is carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+).

Molecular Properties

• Compound Name: carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)
• PubChem CID: 169283759
• Molecular Formula: C46H38N2O2S2Zr
• Molecular Weight: 806.18 g/mol
• Exact Mass: 804.14
• IUPAC Name: carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)
• SMILES: Cc1cc(-c2ccccc2)c(O)c(-c2ccccc2-c2csc(-c3nc(-c4ccccc4-c4cc(C)cc(-c5ccccc5)c4O)cs3)n2)c1.[CH3-].[CH3-].[Zr+2]
• InChI: InChI=1S/C44H32N2O2S2.2CH3.Zr/c1-27-21-35(29-13-5-3-6-14-29)41(47)37(23-27)31-17-9-11-19-33(31)39-25-49-43(45-39)44-46-40(26-50-44)34-20-12-10-18-32(34)38-24-28(2)22-36(42(38)48)30-15-7-4-8-16-30;;;/h3-26,47-48H,1-2H3;2*1H3;/q;2*-1;+2
• InChIKey: YRSCZLPOLWWNGN-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.18
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)?

The IUPAC name of carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+) (CID 169283759) is carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+).

What is the SMILES notation for carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)?

The canonical SMILES for carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+) is Cc1cc(-c2ccccc2)c(O)c(-c2ccccc2-c2csc(-c3nc(-c4ccccc4-c4cc(C)cc(-c5ccccc5)c4O)cs3)n2)c1.[CH3-].[CH3-].[Zr+2].

What is the InChIKey of carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)?

The InChIKey is YRSCZLPOLWWNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O2S2.2CH3.Zr/c1-27-21-35(29-13-5-3-6-14-29)41(47)37(23-27)31-17-9-11-19-33(31)39-25-49-43(45-39)44-46-40(26-50-44)34-20-12-10-18-32(34)38-24-28(2)22-36(42(38)48)30-15-7-4-8-16-30;;;/h3-26,47-48H,1-2H3;2*1H3;/q;2*-1;+2.

What are the key properties of carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+)?

carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+) has a molecular weight of 806.18 g/mol, XLogP of 13.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-[2-[2-[4-[2-(2-hydroxy-5-methyl-3-phenylphenyl)phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-6-phenylphenol;zirconium(2+) is sourced from PubChem (CID 169283759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).