2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)

C55H59N3O2Zr+2 — CID 153470119

About 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)

2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+) (PubChem CID 153470119) has the molecular formula C55H59N3O2Zr+2 and a molecular weight of 885.32 g/mol. Its IUPAC name is 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+).

Molecular Properties

• Compound Name: 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)
• PubChem CID: 153470119
• Molecular Formula: C55H59N3O2Zr+2
• Molecular Weight: 885.32 g/mol
• Exact Mass: 883.36
• IUPAC Name: 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)
• SMILES: Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C)cccc2C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
• InChI: InChI=1S/C41H45N3O2.2C7H7.Zr/c1-27-22-31(40(45)35(24-27)39-29(3)12-11-13-30(39)4)18-19-43(21-20-42(5)6)26-32-23-28(2)25-38(41(32)46)44-36-16-9-7-14-33(36)34-15-8-10-17-37(34)44;2*1-7-5-3-2-4-6-7;/h7-17,22-25,45-46H,18-21,26H2,1-6H3;2*2-6H,1H2;/q;2*-1;+4
• InChIKey: IZGFBFQFQZZEIV-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 51.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.32
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)?

The IUPAC name of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+) (CID 153470119) is 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+).

What is the SMILES notation for 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)?

The canonical SMILES for 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+) is Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C)cccc2C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].

What is the InChIKey of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)?

The InChIKey is IZGFBFQFQZZEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O2.2C7H7.Zr/c1-27-22-31(40(45)35(24-27)39-29(3)12-11-13-30(39)4)18-19-43(21-20-42(5)6)26-32-23-28(2)25-38(41(32)46)44-36-16-9-7-14-33(36)34-15-8-10-17-37(34)44;2*1-7-5-3-2-4-6-7;/h7-17,22-25,45-46H,18-21,26H2,1-6H3;2*2-6H,1H2;/q;2*-1;+4.

What are the key properties of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)?

2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+) has a molecular weight of 885.32 g/mol, XLogP of 12.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 153470119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).