2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol

C51H47N3O3 — CID 134225902

About 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol

2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol (PubChem CID 134225902) has the molecular formula C51H47N3O3 and a molecular weight of 749.95 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol
• PubChem CID: 134225902
• Molecular Formula: C51H47N3O3
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.36
• IUPAC Name: 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol
• SMILES: Cc1cc(-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(OCCCCN(C)C)c(-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c1
• InChI: InChI=1S/C51H47N3O3/c1-32-28-41(39-26-33(2)30-47(49(39)55)53-43-20-10-6-16-35(43)36-17-7-11-21-44(36)53)51(57-25-15-14-24-52(4)5)42(29-32)40-27-34(3)31-48(50(40)56)54-45-22-12-8-18-37(45)38-19-9-13-23-46(38)54/h6-13,16-23,26-31,55-56H,14-15,24-25H2,1-5H3
• InChIKey: KKQOZXRUTYXHIA-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 62.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol?

The IUPAC name of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol (CID 134225902) is 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol.

What is the SMILES notation for 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol?

The canonical SMILES for 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol is Cc1cc(-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(OCCCCN(C)C)c(-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c1.

What is the InChIKey of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol?

The InChIKey is KKQOZXRUTYXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N3O3/c1-32-28-41(39-26-33(2)30-47(49(39)55)53-43-20-10-6-16-35(43)36-17-7-11-21-44(36)53)51(57-25-15-14-24-52(4)5)42(29-32)40-27-34(3)31-48(50(40)56)54-45-22-12-8-18-37(45)38-19-9-13-23-46(38)54/h6-13,16-23,26-31,55-56H,14-15,24-25H2,1-5H3.

What are the key properties of 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol?

2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol has a molecular weight of 749.95 g/mol, XLogP of 12.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-6-[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-[4-(dimethylamino)butoxy]-5-methylphenyl]-4-methylphenol is sourced from PubChem (CID 134225902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).