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

C59H58N4O2Zr+2 — CID 153470081

IUPAC2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)
SMILESCc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C45H44N4O2.2C7H7.Zr/c1-30-25-32(44(50)42(27-30)48-38-17-9-5-13-34(38)35-14-6-10-18-39(35)48)21-22-47(24-23-46(3)4)29-33-26-31(2)28-43(45(33)51)49-40-19-11-7-15-36(40)37-16-8-12-20-41(37)49;2*1-7-5-3-2-4-6-7;/h5-20,25-28,50-51H,21-24,29H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4
InChIKeyWOAXAQCCWZGQCD-UHFFFAOYSA-N
MW946.36 g/mol
LogP13.25
Rot. Bonds10

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

2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) (PubChem CID 153470081) has the molecular formula C59H58N4O2Zr+2 and a molecular weight of 946.36 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Name2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)
PubChem CID153470081
Molecular FormulaC59H58N4O2Zr+2
Molecular Weight946.36 g/mol
Exact Mass944.36
IUPAC Name2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)
SMILESCc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C45H44N4O2.2C7H7.Zr/c1-30-25-32(44(50)42(27-30)48-38-17-9-5-13-34(38)35-14-6-10-18-39(35)48)21-22-47(24-23-46(3)4)29-33-26-31(2)28-43(45(33)51)49-40-19-11-7-15-36(40)37-16-8-12-20-41(37)49;2*1-7-5-3-2-4-6-7;/h5-20,25-28,50-51H,21-24,29H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4
InChIKeyWOAXAQCCWZGQCD-UHFFFAOYSA-N
XLogP13.25
TPSA56.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.36
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-Carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol
CID 89955082
2-Carbazol-9-yl-6-[4-ethyl-6-[[5-fluoro-2-hydroxy-3-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl)phenyl]methyl-methylamino]hexyl]-4-fluorophenol
CID 123260645
2-Carbazol-9-yl-4-fluoro-6-[6-[[5-fluoro-2-hydroxy-3-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl)phenyl]methyl-methylamino]-3-methylhexyl]phenol
CID 123345376
2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol
CID 144565340
2-Carbazol-9-yl-6-[2-[2-[[2-[3-(1,2-dihydrocarbazol-9-yl)-5-methylphenyl]-4-fluorophenyl]methyl]-3-methyl-2-propan-2-ylbutyl]-5-fluorophenyl]-4-methylphenol
CID 162366487
2-[[2-[(3-Carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol
CID 140633478
2-Carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol
CID 140640656
2-(2,7-Ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]pentyl]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 156737097
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol
CID 159673776
2-Carbazol-9-yl-4-[(3-carbazol-9-yl-4-hydroxyphenyl)-diphenylmethyl]phenol
CID 67893761
2-Carbazol-9-yl-6-[2-[2-[2-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenyl]ethoxy]ethyl]phenyl]-4-methylphenol
CID 89436405
2-[5-tert-butyl-2-[3-[4-tert-butyl-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-N-methylanilino]propyl-methylamino]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 89611417

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
The IUPAC name of 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) (CID 153470081) is 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+).
What is the SMILES notation for 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
The canonical SMILES for 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) is Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
The InChIKey is WOAXAQCCWZGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N4O2.2C7H7.Zr/c1-30-25-32(44(50)42(27-30)48-38-17-9-5-13-34(38)35-14-6-10-18-39(35)48)21-22-47(24-23-46(3)4)29-33-26-31(2)28-43(45(33)51)49-40-19-11-7-15-36(40)37-16-8-12-20-41(37)49;2*1-7-5-3-2-4-6-7;/h5-20,25-28,50-51H,21-24,29H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4.
What are the key properties of 2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
2-carbazol-9-yl-6-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) has a molecular weight of 946.36 g/mol, XLogP of 13.25, 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-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 153470081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).