tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)

C39H52N6Zr — CID 58637080

IUPACtris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1nc2c(-c3ccccc3)cccc2n1C.C[N-]C.C[N-]C.C[N-]C.[Zr+4]
InChIInChI=1S/C33H34N3.3C2H6N.Zr/c1-22(2)26-18-12-19-27(23(3)4)31(26)34-30(25-16-10-7-11-17-25)33-35-32-28(24-14-8-6-9-15-24)20-13-21-29(32)36(33)5;3*1-3-2;/h6-23,30H,1-5H3;3*1-2H3;/q4*-1;+4
InChIKeyLBAJCYBQVSYYTQ-UHFFFAOYSA-N
MW696.11 g/mol
LogP11.14
Rot. Bonds7

About tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)

tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+) (PubChem CID 58637080) has the molecular formula C39H52N6Zr and a molecular weight of 696.11 g/mol. Its IUPAC name is tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+).

Molecular Properties

Compound Nametris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)
PubChem CID58637080
Molecular FormulaC39H52N6Zr
Molecular Weight696.11 g/mol
Exact Mass694.33
IUPAC Nametris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1nc2c(-c3ccccc3)cccc2n1C.C[N-]C.C[N-]C.C[N-]C.[Zr+4]
InChIInChI=1S/C33H34N3.3C2H6N.Zr/c1-22(2)26-18-12-19-27(23(3)4)31(26)34-30(25-16-10-7-11-17-25)33-35-32-28(24-14-8-6-9-15-24)20-13-21-29(32)36(33)5;3*1-3-2;/h6-23,30H,1-5H3;3*1-2H3;/q4*-1;+4
InChIKeyLBAJCYBQVSYYTQ-UHFFFAOYSA-N
XLogP11.14
TPSA74.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.11
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylimidazol-2-yl)-phenylmethyl]azanide;hafnium
CID 140503202
carbanide;bis(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]azanide;hafnium;methanamine
CID 158936847
tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]-(2-phenylphenyl)methyl]azanide;zirconium(4+)
CID 58637078
tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium(4+)
CID 58637093
2-chloro-4-phenyl-1-propan-2-ylbenzimidazole
CID 58212780
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
[2,6-di(propan-2-yl)phenyl]-[(1-methylindazol-3-yl)-phenylmethyl]azanide;methanidylbenzene;N-[(1-methylindazol-3-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline;zirconium(3+);zirconium(4+)
CID 158698687
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium(4+)
CID 58637105
bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)
CID 5246284
(1S)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]-1-phenylethanamine
CID 81351559
[(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium
CID 140503217

Frequently Asked Questions

What is the IUPAC name of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)?
The IUPAC name of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+) (CID 58637080) is tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+).
What is the SMILES notation for tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)?
The canonical SMILES for tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+) is CC(C)c1cccc(C(C)C)c1[N-]C(c1ccccc1)c1nc2c(-c3ccccc3)cccc2n1C.C[N-]C.C[N-]C.C[N-]C.[Zr+4].
What is the InChIKey of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)?
The InChIKey is LBAJCYBQVSYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N3.3C2H6N.Zr/c1-22(2)26-18-12-19-27(23(3)4)31(26)34-30(25-16-10-7-11-17-25)33-35-32-28(24-14-8-6-9-15-24)20-13-21-29(32)36(33)5;3*1-3-2;/h6-23,30H,1-5H3;3*1-2H3;/q4*-1;+4.
What are the key properties of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)?
tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+) has a molecular weight of 696.11 g/mol, XLogP of 11.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+) is sourced from PubChem (CID 58637080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).