potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene

C54H57HfKN2-4 — CID 164912011

IUPACpotassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene
SMILESCC(C)c1[c-]c(C(C)C)ccc1.CCCCn1c(-c2cccc3ccccc23)nc2[c-]cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[K+]
InChIInChI=1S/C21H19N2.C12H17.3C7H7.Hf.K/c1-2-3-15-23-20-14-7-6-13-19(20)22-21(23)18-12-8-10-16-9-4-5-11-17(16)18;1-9(2)11-6-5-7-12(8-11)10(3)4;3*1-7-5-3-2-4-6-7;;/h4-12,14H,2-3,15H2,1H3;5-7,9-10H,1-4H3;3*2-6H,1H2;;/q5*-1;;+1
InChIKeyRMBCHZZITGZNAG-UHFFFAOYSA-N
MW951.65 g/mol
LogP11.80
Rot. Bonds6

About potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene

potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene (PubChem CID 164912011) has the molecular formula C54H57HfKN2-4 and a molecular weight of 951.65 g/mol. Its IUPAC name is potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene.

Molecular Properties

Compound Namepotassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene
PubChem CID164912011
Molecular FormulaC54H57HfKN2-4
Molecular Weight951.65 g/mol
Exact Mass952.36
IUPAC Namepotassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene
SMILESCC(C)c1[c-]c(C(C)C)ccc1.CCCCn1c(-c2cccc3ccccc23)nc2[c-]cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[K+]
InChIInChI=1S/C21H19N2.C12H17.3C7H7.Hf.K/c1-2-3-15-23-20-14-7-6-13-19(20)22-21(23)18-12-8-10-16-9-4-5-11-17(16)18;1-9(2)11-6-5-7-12(8-11)10(3)4;3*1-7-5-3-2-4-6-7;;/h4-12,14H,2-3,15H2,1H3;5-7,9-10H,1-4H3;3*2-6H,1H2;;/q5*-1;;+1
InChIKeyRMBCHZZITGZNAG-UHFFFAOYSA-N
XLogP11.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.65
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene
CID 164912076
1-butyl-N-methyl-2-naphthalen-1-ylbenzimidazol-4-amine
CID 164912027
1-butyl-N,2-dinaphthalen-1-ylbenzimidazol-4-amine
CID 164912077
1-butyl-N-cyclohexyl-2-naphthalen-1-ylbenzimidazol-4-amine
CID 164912080
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
9-butyl-1-(2-chlorophenyl)-3-methylpyrido[3,4-b]indole
CID 174732633
4,5-dichloro-1-heptyl-2-(3-methylnaphthalen-1-yl)imidazole
CID 173485850
2-(2-chlorophenyl)-1-heptylbenzimidazole
CID 18878773
4,5-dichloro-2-(3-methylnaphthalen-1-yl)-1-undecylimidazole;hydrobromide
CID 173485842
1-butyl-N-naphthalen-1-ylbenzimidazol-2-amine
CID 4697787
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
1,3-di(propan-2-yl)benzene-2-ide
CID 102286386

Frequently Asked Questions

What is the IUPAC name of potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene?
The IUPAC name of potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene (CID 164912011) is potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene.
What is the SMILES notation for potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene?
The canonical SMILES for potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene is CC(C)c1[c-]c(C(C)C)ccc1.CCCCn1c(-c2cccc3ccccc23)nc2[c-]cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].[K+].
What is the InChIKey of potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene?
The InChIKey is RMBCHZZITGZNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2.C12H17.3C7H7.Hf.K/c1-2-3-15-23-20-14-7-6-13-19(20)22-21(23)18-12-8-10-16-9-4-5-11-17(16)18;1-9(2)11-6-5-7-12(8-11)10(3)4;3*1-7-5-3-2-4-6-7;;/h4-12,14H,2-3,15H2,1H3;5-7,9-10H,1-4H3;3*2-6H,1H2;;/q5*-1;;+1.
What are the key properties of potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene?
potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene has a molecular weight of 951.65 g/mol, XLogP of 11.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene is sourced from PubChem (CID 164912011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).