bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)

C112H100F4HfN8O4Zr-2 — CID 161416298

IUPACbis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)
SMILESCN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O.CN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr+2]
InChIInChI=1S/2C42H36F2N4O2.4C7H7.Hf.Zr/c2*1-45(25-27-21-29(43)23-39(41(27)49)47-35-15-7-3-11-31(35)32-12-4-8-16-36(32)47)19-20-46(2)26-28-22-30(44)24-40(42(28)50)48-37-17-9-5-13-33(37)34-14-6-10-18-38(34)48;4*1-7-5-3-2-4-6-7;;/h2*3-18,21-24,49-50H,19-20,25-26H2,1-2H3;4*2-6H,1H2;;/q;;4*-1;;+2
InChIKeyJVVVQOWNHMWRMU-UHFFFAOYSA-N
MW1967.79 g/mol
LogP25.74
Rot. Bonds18

About bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)

bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+) (PubChem CID 161416298) has the molecular formula C112H100F4HfN8O4Zr-2 and a molecular weight of 1967.79 g/mol. Its IUPAC name is bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+).

Molecular Properties

Compound Namebis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)
PubChem CID161416298
Molecular FormulaC112H100F4HfN8O4Zr-2
Molecular Weight1967.79 g/mol
Exact Mass1966.63
IUPAC Namebis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)
SMILESCN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O.CN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr+2]
InChIInChI=1S/2C42H36F2N4O2.4C7H7.Hf.Zr/c2*1-45(25-27-21-29(43)23-39(41(27)49)47-35-15-7-3-11-31(35)32-12-4-8-16-36(32)47)19-20-46(2)26-28-22-30(44)24-40(42(28)50)48-37-17-9-5-13-33(37)34-14-6-10-18-38(34)48;4*1-7-5-3-2-4-6-7;;/h2*3-18,21-24,49-50H,19-20,25-26H2,1-2H3;4*2-6H,1H2;;/q;;4*-1;;+2
InChIKeyJVVVQOWNHMWRMU-UHFFFAOYSA-N
XLogP25.74
TPSA113.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001967.79
LogP ≤ 525.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol
CID 158334338
bis(2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol);bis(2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-(2-methoxyethyl)amino]methyl]-4-methylphenol);hafnium;methane;methanidylbenzene;zirconium(3+);zirconium(4+)
CID 162271636
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)
CID 153470119
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium
CID 156674641
2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol
CID 146437162
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
2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol
CID 149123304
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methylamino]methyl]-4-methylphenol
CID 160943850
4-tert-butyl-2-[[2-[(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)methoxy]phenoxy]methyl]-6-carbazol-9-ylphenol
CID 58076434
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol
CID 153470113
ethane;9-(5-fluoro-2-methoxyphenyl)carbazole
CID 144565346
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 122555202

Frequently Asked Questions

What is the IUPAC name of bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)?
The IUPAC name of bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+) (CID 161416298) is bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+).
What is the SMILES notation for bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)?
The canonical SMILES for bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+) is CN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O.CN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr+2].
What is the InChIKey of bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)?
The InChIKey is JVVVQOWNHMWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H36F2N4O2.4C7H7.Hf.Zr/c2*1-45(25-27-21-29(43)23-39(41(27)49)47-35-15-7-3-11-31(35)32-12-4-8-16-36(32)47)19-20-46(2)26-28-22-30(44)24-40(42(28)50)48-37-17-9-5-13-33(37)34-14-6-10-18-38(34)48;4*1-7-5-3-2-4-6-7;;/h2*3-18,21-24,49-50H,19-20,25-26H2,1-2H3;4*2-6H,1H2;;/q;;4*-1;;+2.
What are the key properties of bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)?
bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+) has a molecular weight of 1967.79 g/mol, XLogP of 25.74, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+) is sourced from PubChem (CID 161416298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).