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

C44H42Cl2N4O2Ti — CID 156674641

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

2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium (PubChem CID 156674641) has the molecular formula C44H42Cl2N4O2Ti and a molecular weight of 777.62 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium
• PubChem CID: 156674641
• Molecular Formula: C44H42Cl2N4O2Ti
• Molecular Weight: 777.62 g/mol
• Exact Mass: 776.22
• IUPAC Name: 2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium
• SMILES: Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cl[Ti]Cl
• InChI: InChI=1S/C44H42N4O2.2ClH.Ti/c1-29-23-31(43(49)41(25-29)47-37-17-9-5-13-33(37)34-14-6-10-18-38(34)47)27-46(22-21-45(3)4)28-32-24-30(2)26-42(44(32)50)48-39-19-11-7-15-35(39)36-16-8-12-20-40(36)48;;;/h5-20,23-26,49-50H,21-22,27-28H2,1-4H3;2*1H;/q;;;+2/p-2
• InChIKey: XDUMITLQXKFTJB-UHFFFAOYSA-L
• XLogP: 10.85
• TPSA: 56.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.62
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium (CID 156674641) is 2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium.

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

The canonical SMILES for 2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium is Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Cl[Ti]Cl.

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

The InChIKey is XDUMITLQXKFTJB-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H42N4O2.2ClH.Ti/c1-29-23-31(43(49)41(25-29)47-37-17-9-5-13-33(37)34-14-6-10-18-38(34)47)27-46(22-21-45(3)4)28-32-24-30(2)26-42(44(32)50)48-39-19-11-7-15-35(39)36-16-8-12-20-40(36)48;;;/h5-20,23-26,49-50H,21-22,27-28H2,1-4H3;2*1H;/q;;;+2/p-2.

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

2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium has a molecular weight of 777.62 g/mol, XLogP of 10.85, 9 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-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium is sourced from PubChem (CID 156674641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).