carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)

C39H49HfN3O — CID 168744973

IUPACcarbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)
SMILESCCc1oc2ccc[c-]c2c1-c1cn(C)c([C@@H]([N-]c2c(C(C)C)cc(C)cc2C(C)C)c2c(C)cc(C)cc2C)n1.[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C37H43N3O.2CH3.Hf/c1-11-31-34(27-14-12-13-15-32(27)41-31)30-20-40(10)37(38-30)36(33-25(8)16-23(6)17-26(33)9)39-35-28(21(2)3)18-24(7)19-29(35)22(4)5;;;/h12-13,15-22,36H,11H2,1-10H3;2*1H3;/q-2;2*-1;+4/t36-;;;/m0.../s1
InChIKeyPBWAWKNMUZRLAJ-HWHPNIAPSA-N
MW754.33 g/mol
LogP11.37
Rot. Bonds8

About carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)

carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+) (PubChem CID 168744973) has the molecular formula C39H49HfN3O and a molecular weight of 754.33 g/mol. Its IUPAC name is carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+).

Molecular Properties

Compound Namecarbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)
PubChem CID168744973
Molecular FormulaC39H49HfN3O
Molecular Weight754.33 g/mol
Exact Mass755.33
IUPAC Namecarbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)
SMILESCCc1oc2ccc[c-]c2c1-c1cn(C)c([C@@H]([N-]c2c(C(C)C)cc(C)cc2C(C)C)c2c(C)cc(C)cc2C)n1.[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C37H43N3O.2CH3.Hf/c1-11-31-34(27-14-12-13-15-32(27)41-31)30-20-40(10)37(38-30)36(33-25(8)16-23(6)17-26(33)9)39-35-28(21(2)3)18-24(7)19-29(35)22(4)5;;;/h12-13,15-22,36H,11H2,1-10H3;2*1H3;/q-2;2*-1;+4/t36-;;;/m0.../s1
InChIKeyPBWAWKNMUZRLAJ-HWHPNIAPSA-N
XLogP11.37
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.33
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)?
The IUPAC name of carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+) (CID 168744973) is carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+).
What is the SMILES notation for carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)?
The canonical SMILES for carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+) is CCc1oc2ccc[c-]c2c1-c1cn(C)c([C@@H]([N-]c2c(C(C)C)cc(C)cc2C(C)C)c2c(C)cc(C)cc2C)n1.[CH3-].[CH3-].[Hf+4].
What is the InChIKey of carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)?
The InChIKey is PBWAWKNMUZRLAJ-HWHPNIAPSA-N. The full InChI is InChI=1S/C37H43N3O.2CH3.Hf/c1-11-31-34(27-14-12-13-15-32(27)41-31)30-20-40(10)37(38-30)36(33-25(8)16-23(6)17-26(33)9)39-35-28(21(2)3)18-24(7)19-29(35)22(4)5;;;/h12-13,15-22,36H,11H2,1-10H3;2*1H3;/q-2;2*-1;+4/t36-;;;/m0.../s1.
What are the key properties of carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+)?
carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+) has a molecular weight of 754.33 g/mol, XLogP of 11.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[(S)-[4-(2-ethyl-4H-1-benzofuran-4-id-3-yl)-1-methylimidazol-2-yl]-(2,4,6-trimethylphenyl)methyl]-[4-methyl-2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+) is sourced from PubChem (CID 168744973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).