2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)

C58H59N3O2Zr+2 — CID 153470089

About 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)

2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+) (PubChem CID 153470089) has the molecular formula C58H59N3O2Zr+2 and a molecular weight of 921.35 g/mol. Its IUPAC name is 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+).

Molecular Properties

• Compound Name: 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)
• PubChem CID: 153470089
• Molecular Formula: C58H59N3O2Zr+2
• Molecular Weight: 921.35 g/mol
• Exact Mass: 919.36
• IUPAC Name: 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)
• SMILES: Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C)ccc3ccccc23)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
• InChI: InChI=1S/C44H45N3O2.2C7H7.Zr/c1-29-24-33(43(48)38(26-29)42-31(3)18-19-32-12-6-7-13-35(32)42)20-21-46(23-22-45(4)5)28-34-25-30(2)27-41(44(34)49)47-39-16-10-8-14-36(39)37-15-9-11-17-40(37)47;2*1-7-5-3-2-4-6-7;/h6-19,24-27,48-49H,20-23,28H2,1-5H3;2*2-6H,1H2;/q;2*-1;+4
• InChIKey: DEOYNLBIJSVYBO-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 51.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.35
LogP ≤ 5	13.28
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]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)?

The IUPAC name of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+) (CID 153470089) is 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;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]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)?

The canonical SMILES for 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+) is Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C)ccc3ccccc23)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]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)?

The InChIKey is DEOYNLBIJSVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N3O2.2C7H7.Zr/c1-29-24-33(43(48)38(26-29)42-31(3)18-19-32-12-6-7-13-35(32)42)20-21-46(23-22-45(4)5)28-34-25-30(2)27-41(44(34)49)47-39-16-10-8-14-36(39)37-15-9-11-17-40(37)47;2*1-7-5-3-2-4-6-7;/h6-19,24-27,48-49H,20-23,28H2,1-5H3;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]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)?

2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+) has a molecular weight of 921.35 g/mol, XLogP of 13.28, 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]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 153470089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).