2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)

C58H59N3O2Zr+2 — CID 153470077

IUPAC2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)
SMILESCc1cc(CN(CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)CCN(C)C)c(O)c(-c2c(C)ccc3ccccc23)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C44H45N3O2.2C7H7.Zr/c1-29-25-34(43(48)38(26-29)42-31(3)18-19-32-12-6-7-13-35(32)42)28-46(23-22-45(4)5)21-20-33-24-30(2)27-41(44(33)49)47-39-16-10-8-14-36(39)37-15-9-11-17-40(37)47;2*1-7-5-3-2-4-6-7;/h6-19,24-27,48-49H,20-23,28H2,1-5H3;2*2-6H,1H2;/q;2*-1;+4
InChIKeyXUQDUTMVYLZVCV-UHFFFAOYSA-N
MW921.35 g/mol
LogP13.28
Rot. Bonds10

About 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)

2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) (PubChem CID 153470077) has the molecular formula C58H59N3O2Zr+2 and a molecular weight of 921.35 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Name2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)
PubChem CID153470077
Molecular FormulaC58H59N3O2Zr+2
Molecular Weight921.35 g/mol
Exact Mass919.36
IUPAC Name2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)
SMILESCc1cc(CN(CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)CCN(C)C)c(O)c(-c2c(C)ccc3ccccc23)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C44H45N3O2.2C7H7.Zr/c1-29-25-34(43(48)38(26-29)42-31(3)18-19-32-12-6-7-13-35(32)42)28-46(23-22-45(4)5)21-20-33-24-30(2)27-41(44(33)49)47-39-16-10-8-14-36(39)37-15-9-11-17-40(37)47;2*1-7-5-3-2-4-6-7;/h6-19,24-27,48-49H,20-23,28H2,1-5H3;2*2-6H,1H2;/q;2*-1;+4
InChIKeyXUQDUTMVYLZVCV-UHFFFAOYSA-N
XLogP13.28
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.35
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Indol-1-ylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145965949
5-[(7-Methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145967324
5-[(2-Methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976281
5-[(2,3-Dimethylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977840
5-[(2-Ethylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972778
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-[3-[2-Tert-butyl-7-[5-[7-tert-butyl-9-[3-(5-fluoro-2-hydroxy-3-methylphenyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazol-2-yl]-2,5-dimethylhexan-2-yl]carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol
CID 156736587
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-(2,7-Ditert-butylcarbazol-9-yl)-6-[3-[2-[3-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-fluoro-2-hydroxyphenyl]ethyl]-5-fluoro-2-hydroxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 166893994
2-Carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenol
CID 140640656

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
The IUPAC name of 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) (CID 153470077) is 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+).
What is the SMILES notation for 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
The canonical SMILES for 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) is Cc1cc(CN(CCc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)CCN(C)C)c(O)c(-c2c(C)ccc3ccccc23)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
The InChIKey is XUQDUTMVYLZVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N3O2.2C7H7.Zr/c1-29-25-34(43(48)38(26-29)42-31(3)18-19-32-12-6-7-13-35(32)42)28-46(23-22-45(4)5)21-20-33-24-30(2)27-41(44(33)49)47-39-16-10-8-14-36(39)37-15-9-11-17-40(37)47;2*1-7-5-3-2-4-6-7;/h6-19,24-27,48-49H,20-23,28H2,1-5H3;2*2-6H,1H2;/q;2*-1;+4.
What are the key properties of 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+)?
2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) has a molecular weight of 921.35 g/mol, XLogP of 13.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(2-methylnaphthalen-1-yl)phenyl]methyl]amino]ethyl]-4-methylphenol;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 153470077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).