2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene

C53H55HfN3O2+2 — CID 153470086

About 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene

2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene (PubChem CID 153470086) has the molecular formula C53H55HfN3O2+2 and a molecular weight of 944.53 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene
• PubChem CID: 153470086
• Molecular Formula: C53H55HfN3O2+2
• Molecular Weight: 944.53 g/mol
• Exact Mass: 945.37
• IUPAC Name: 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene
• SMILES: Cc1cc(CN(CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)CCN(C)C)c(O)c(-c2ccccc2)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
• InChI: InChI=1S/C39H41N3O2.2C7H7.Hf/c1-27-23-31(38(43)34(24-27)29-12-6-5-7-13-29)26-41(21-20-40(3)4)19-18-30-22-28(2)25-37(39(30)44)42-35-16-10-8-14-32(35)33-15-9-11-17-36(33)42;2*1-7-5-3-2-4-6-7;/h5-17,22-25,43-44H,18-21,26H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4
• InChIKey: OAYUGHGFXOMQJA-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 51.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.53
LogP ≤ 5	11.82
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-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene?

The IUPAC name of 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene (CID 153470086) is 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene.

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

The canonical SMILES for 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene is Cc1cc(CN(CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)CCN(C)C)c(O)c(-c2ccccc2)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].

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

The InChIKey is OAYUGHGFXOMQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O2.2C7H7.Hf/c1-27-23-31(38(43)34(24-27)29-12-6-5-7-13-29)26-41(21-20-40(3)4)19-18-30-22-28(2)25-37(39(30)44)42-35-16-10-8-14-32(35)33-15-9-11-17-36(33)42;2*1-7-5-3-2-4-6-7;/h5-17,22-25,43-44H,18-21,26H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4.

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

2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene has a molecular weight of 944.53 g/mol, XLogP of 11.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 153470086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).