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

C59H59N3O2Zr+2 — CID 153470092

IUPAC2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+)
SMILESCc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2ccccc2-c2ccccc2)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C45H45N3O2.2C7H7.Zr/c1-31-26-34(44(49)40(28-31)37-17-9-8-16-36(37)33-14-6-5-7-15-33)22-23-47(25-24-46(3)4)30-35-27-32(2)29-43(45(35)50)48-41-20-12-10-18-38(41)39-19-11-13-21-42(39)48;2*1-7-5-3-2-4-6-7;/h5-21,26-29,49-50H,22-25,30H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4
InChIKeyZUJCVMKALKRJNZ-UHFFFAOYSA-N
MW933.36 g/mol
LogP13.49
Rot. Bonds11

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

2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+) (PubChem CID 153470092) has the molecular formula C59H59N3O2Zr+2 and a molecular weight of 933.36 g/mol. Its IUPAC name is 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+).

Molecular Properties

Compound Name2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+)
PubChem CID153470092
Molecular FormulaC59H59N3O2Zr+2
Molecular Weight933.36 g/mol
Exact Mass931.36
IUPAC Name2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+)
SMILESCc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2ccccc2-c2ccccc2)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C45H45N3O2.2C7H7.Zr/c1-31-26-34(44(49)40(28-31)37-17-9-8-16-36(37)33-14-6-5-7-15-33)22-23-47(25-24-46(3)4)30-35-27-32(2)29-43(45(35)50)48-41-20-12-10-18-38(41)39-19-11-13-21-42(39)48;2*1-7-5-3-2-4-6-7;/h5-21,26-29,49-50H,22-25,30H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4
InChIKeyZUJCVMKALKRJNZ-UHFFFAOYSA-N
XLogP13.49
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.36
LogP ≤ 513.49
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-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+) with MolForge

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Related Compounds

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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
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CID 89955082
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CID 123260645
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CID 123345376
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CID 144565340
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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
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2-[[2-[(3-Carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol
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CID 140640656

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+)?
The IUPAC name of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+) (CID 153470092) is 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+).
What is the SMILES notation for 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+)?
The canonical SMILES for 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+) is Cc1cc(CCN(CCN(C)C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-c2ccccc2-c2ccccc2)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+)?
The InChIKey is ZUJCVMKALKRJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N3O2.2C7H7.Zr/c1-31-26-34(44(49)40(28-31)37-17-9-8-16-36(37)33-14-6-5-7-15-33)22-23-47(25-24-46(3)4)30-35-27-32(2)29-43(45(35)50)48-41-20-12-10-18-38(41)39-19-11-13-21-42(39)48;2*1-7-5-3-2-4-6-7;/h5-21,26-29,49-50H,22-25,30H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4.
What are the key properties of 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+)?
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+) has a molecular weight of 933.36 g/mol, XLogP of 13.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-phenylphenyl)phenol;methanidylbenzene;zirconium(4+) is sourced from PubChem (CID 153470092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).