tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium

C44H55HfN5OS-4 — CID 140503177

IUPACtris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium
SMILESCCc1oc2ccccc2c1-c1csc(C([N-]c2c(C(C)C)cccc2C(C)C)c2ccccc2-c2ccccc2)n1.C[N-]C.C[N-]C.C[N-]C.[Hf]
InChIInChI=1S/C38H37N2OS.3C2H6N.Hf/c1-6-33-35(31-19-12-13-22-34(31)41-33)32-23-42-38(39-32)37(30-18-11-10-17-29(30)26-15-8-7-9-16-26)40-36-27(24(2)3)20-14-21-28(36)25(4)5;3*1-3-2;/h7-25,37H,6H2,1-5H3;3*1-2H3;/q4*-1;
InChIKeyRFDAMGNLEFQBPW-UHFFFAOYSA-N
MW880.52 g/mol
LogP13.68
Rot. Bonds9

About tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium

tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium (PubChem CID 140503177) has the molecular formula C44H55HfN5OS-4 and a molecular weight of 880.52 g/mol. Its IUPAC name is tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium.

Molecular Properties

Compound Nametris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium
PubChem CID140503177
Molecular FormulaC44H55HfN5OS-4
Molecular Weight880.52 g/mol
Exact Mass881.36
IUPAC Nametris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium
SMILESCCc1oc2ccccc2c1-c1csc(C([N-]c2c(C(C)C)cccc2C(C)C)c2ccccc2-c2ccccc2)n1.C[N-]C.C[N-]C.C[N-]C.[Hf]
InChIInChI=1S/C38H37N2OS.3C2H6N.Hf/c1-6-33-35(31-19-12-13-22-34(31)41-33)32-23-42-38(39-32)37(30-18-11-10-17-29(30)26-15-8-7-9-16-26)40-36-27(24(2)3)20-14-21-28(36)25(4)5;3*1-3-2;/h7-25,37H,6H2,1-5H3;3*1-2H3;/q4*-1;
InChIKeyRFDAMGNLEFQBPW-UHFFFAOYSA-N
XLogP13.68
TPSA82.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.52
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium with MolForge

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Related Compounds

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
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
[[1-benzyl-4-(2-ethyl-1-benzofuran-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-[2,6-di(propan-2-yl)phenyl]azanide;tris(dimethylazanide);hafnium
CID 140503203
[(4-anthracen-9-yl-1,3-thiazol-2-yl)-phenylmethyl]-[2,6-di(propan-2-yl)phenyl]azanide;carbanide;hafnium
CID 140503217
carbanide;[2,6-di(propan-2-yl)phenyl]-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-phenylmethyl]azanide;hafnium(4+)
CID 58637105
N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine
CID 58933135
carbanide;bis(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]azanide;hafnium;methanamine
CID 158936847
6-ethyl-11-phenylindeno[1,2-c]chromene
CID 135026669
bis(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]azanide;hafnium(4+)
CID 58933081
tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylbenzimidazol-2-yl)-phenylmethyl]azanide;zirconium(4+)
CID 58637080
tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[(1-methyl-4-phenylimidazol-2-yl)-phenylmethyl]azanide;hafnium
CID 140503202
2-dibenzofuran-4-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 167356370

Frequently Asked Questions

What is the IUPAC name of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium?
The IUPAC name of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium (CID 140503177) is tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium.
What is the SMILES notation for tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium?
The canonical SMILES for tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium is CCc1oc2ccccc2c1-c1csc(C([N-]c2c(C(C)C)cccc2C(C)C)c2ccccc2-c2ccccc2)n1.C[N-]C.C[N-]C.C[N-]C.[Hf].
What is the InChIKey of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium?
The InChIKey is RFDAMGNLEFQBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N2OS.3C2H6N.Hf/c1-6-33-35(31-19-12-13-22-34(31)41-33)32-23-42-38(39-32)37(30-18-11-10-17-29(30)26-15-8-7-9-16-26)40-36-27(24(2)3)20-14-21-28(36)25(4)5;3*1-3-2;/h7-25,37H,6H2,1-5H3;3*1-2H3;/q4*-1;.
What are the key properties of tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium?
tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium has a molecular weight of 880.52 g/mol, XLogP of 13.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dimethylazanide);[2,6-di(propan-2-yl)phenyl]-[[4-(2-ethyl-1-benzofuran-3-yl)-1,3-thiazol-2-yl]-(2-phenylphenyl)methyl]azanide;hafnium is sourced from PubChem (CID 140503177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).