bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium

C80H104HfN6Zr-10 — CID 159913285

IUPACbis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium
SMILESCc1c(C)c(C)c([N-]CC[N-]CC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.Cc1c(C)c(C)c([N-]CC[N-]CC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr]
InChIInChI=1S/2C26H38N3.4C7H7.Hf.Zr/c2*1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;4*1-7-5-3-2-4-6-7;;/h2*11-14H2,1-10H3;4*2-6H,1H2;;/q2*-3;4*-1;;
InChIKeyNWGINBMAIUQEHM-UHFFFAOYSA-N
MW1419.47 g/mol
LogP23.18
Rot. Bonds16

About bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium

bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium (PubChem CID 159913285) has the molecular formula C80H104HfN6Zr-10 and a molecular weight of 1419.47 g/mol. Its IUPAC name is bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium.

Molecular Properties

Compound Namebis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium
PubChem CID159913285
Molecular FormulaC80H104HfN6Zr-10
Molecular Weight1419.47 g/mol
Exact Mass1418.69
IUPAC Namebis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium
SMILESCc1c(C)c(C)c([N-]CC[N-]CC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.Cc1c(C)c(C)c([N-]CC[N-]CC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr]
InChIInChI=1S/2C26H38N3.4C7H7.Hf.Zr/c2*1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;4*1-7-5-3-2-4-6-7;;/h2*11-14H2,1-10H3;4*2-6H,1H2;;/q2*-3;4*-1;;
InChIKeyNWGINBMAIUQEHM-UHFFFAOYSA-N
XLogP23.18
TPSA84.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001419.47
LogP ≤ 523.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)
CID 155614846
bis(dibutylazanide);methanidylbenzene;titanium(4+)
CID 18315006
bis(dibutylazanide);hafnium(4+);methanidylbenzene
CID 18315045
hafnium;methanidylbenzene
CID 57417385
CID 11037808
CID 11037808
methanidylbenzene;2-[methyl-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]amino]ethyl-(2,3,4,5,6-pentamethylphenyl)azanide;(4-methylphenyl)-[2-[2-(4-methylphenyl)azanidylethoxy]ethyl]azanide;2-[methyl-[2-(2,4,6-trimethylphenyl)azanidylethyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethoxy]ethyl]azanide;(2,3,4,5,6-pentamethylphenyl)-[5-(2,3,4,5,6-pentamethylphenyl)azanidylpentyl]azanide;(2,4,6-trimethylphenyl)-[2-[2-(2,4,6-trimethylphenyl)azanidylethoxy]ethyl]azanide;(2,4,6-trimethylphenyl)-[5-(2,4,6-trimethylphenyl)azanidylpentyl]azanide;zirconium;tris(zirconium(4+))
CID 160728045
methanidylbenzene;uranium(2+)
CID 20736562
methanidylbenzene;zinc
CID 57471618
fluoromethane;methanidylbenzene;yttrium
CID 160646799
ethanol;methanidylbenzene;titanium(3+)
CID 18314916
iron;methanidylbenzene;hydrate
CID 174771538
carbanide;methanidylbenzene;molybdenum(2+)
CID 150166404

Frequently Asked Questions

What is the IUPAC name of bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium?
The IUPAC name of bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium (CID 159913285) is bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium.
What is the SMILES notation for bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium?
The canonical SMILES for bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium is Cc1c(C)c(C)c([N-]CC[N-]CC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.Cc1c(C)c(C)c([N-]CC[N-]CC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[Zr].
What is the InChIKey of bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium?
The InChIKey is NWGINBMAIUQEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H38N3.4C7H7.Hf.Zr/c2*1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;4*1-7-5-3-2-4-6-7;;/h2*11-14H2,1-10H3;4*2-6H,1H2;;/q2*-3;4*-1;;.
What are the key properties of bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium?
bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium has a molecular weight of 1419.47 g/mol, XLogP of 23.18, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[2-(2,3,4,5,6-pentamethylphenyl)azanidylethyl]azanide);hafnium;methanidylbenzene;zirconium is sourced from PubChem (CID 159913285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).