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

C41H45N3O2 — CID 153470113

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

2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol (PubChem CID 153470113) has the molecular formula C41H45N3O2 and a molecular weight of 611.83 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.

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
• PubChem CID: 153470113
• Molecular Formula: C41H45N3O2
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.35
• IUPAC Name: 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol
• SMILES: Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C)cccc2C)c1
• InChI: InChI=1S/C41H45N3O2/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/h7-17,22-25,45-46H,18-21,26H2,1-6H3
• InChIKey: QASRUBQWGJXCJV-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 51.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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?

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 (CID 153470113) is 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol.

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?

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 is Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2c(C)cccc2C)c1.

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?

The InChIKey is QASRUBQWGJXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O2/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/h7-17,22-25,45-46H,18-21,26H2,1-6H3.

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?

2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol has a molecular weight of 611.83 g/mol, XLogP of 8.70, 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 is sourced from PubChem (CID 153470113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).