bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene

C76H66HfN6 — CID 164912076

IUPACbis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene
SMILESCCCCn1c(-c2cccc3ccccc23)nc2c([N-]c3cccc4ccccc34)cccc21.CCCCn1c(-c2cccc3ccccc23)nc2c([N-]c3cccc4ccccc34)cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/2C31H26N3.2C7H7.Hf/c2*1-2-3-21-34-29-20-10-19-28(32-27-18-9-14-23-12-5-7-16-25(23)27)30(29)33-31(34)26-17-8-13-22-11-4-6-15-24(22)26;2*1-7-5-3-2-4-6-7;/h2*4-20H,2-3,21H2,1H3;2*2-6H,1H2;/q4*-1;+4
InChIKeyJGUSXAUDYLTJPR-UHFFFAOYSA-N
MW1241.90 g/mol
LogP22.03
Rot. Bonds12

About bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene

bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene (PubChem CID 164912076) has the molecular formula C76H66HfN6 and a molecular weight of 1241.90 g/mol. Its IUPAC name is bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene.

Molecular Properties

Compound Namebis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene
PubChem CID164912076
Molecular FormulaC76H66HfN6
Molecular Weight1241.90 g/mol
Exact Mass1242.48
IUPAC Namebis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene
SMILESCCCCn1c(-c2cccc3ccccc23)nc2c([N-]c3cccc4ccccc34)cccc21.CCCCn1c(-c2cccc3ccccc23)nc2c([N-]c3cccc4ccccc34)cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/2C31H26N3.2C7H7.Hf/c2*1-2-3-21-34-29-20-10-19-28(32-27-18-9-14-23-12-5-7-16-25(23)27)30(29)33-31(34)26-17-8-13-22-11-4-6-15-24(22)26;2*1-7-5-3-2-4-6-7;/h2*4-20H,2-3,21H2,1H3;2*2-6H,1H2;/q4*-1;+4
InChIKeyJGUSXAUDYLTJPR-UHFFFAOYSA-N
XLogP22.03
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.90
LogP ≤ 522.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-2-(2,4,6-trimethylphenyl)benzimidazol-4-yl]-(2,7-ditert-butylanthracen-9-yl)azanide;hafnium(4+);methanidylbenzene
CID 171734896
potassium;1-butyl-2-naphthalen-1-yl-4H-benzimidazol-4-ide;1,3-di(propan-2-yl)benzene-2-ide;hafnium;methanidylbenzene
CID 164912011
1-butyl-N-cyclohexyl-2-naphthalen-1-ylbenzimidazol-4-amine
CID 164912080
5-butyl-4-pyren-1-yl-3,5-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),3,7,9,11(19),12,14(18),15-nonaene
CID 102098271
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-butyl-2-(4-chlorophenyl)benzimidazol-4-amine
CID 82068115
2-(4-methylphenyl)-1-pentylbenzimidazol-4-amine
CID 82067840
1-butyl-N-naphthalen-1-ylbenzimidazol-2-amine
CID 4697787
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
benzene;9-octylcarbazole
CID 175067369

Frequently Asked Questions

What is the IUPAC name of bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene?
The IUPAC name of bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene (CID 164912076) is bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene.
What is the SMILES notation for bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene?
The canonical SMILES for bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene is CCCCn1c(-c2cccc3ccccc23)nc2c([N-]c3cccc4ccccc34)cccc21.CCCCn1c(-c2cccc3ccccc23)nc2c([N-]c3cccc4ccccc34)cccc21.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene?
The InChIKey is JGUSXAUDYLTJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H26N3.2C7H7.Hf/c2*1-2-3-21-34-29-20-10-19-28(32-27-18-9-14-23-12-5-7-16-25(23)27)30(29)33-31(34)26-17-8-13-22-11-4-6-15-24(22)26;2*1-7-5-3-2-4-6-7;/h2*4-20H,2-3,21H2,1H3;2*2-6H,1H2;/q4*-1;+4.
What are the key properties of bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene?
bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene has a molecular weight of 1241.90 g/mol, XLogP of 22.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1-butyl-2-naphthalen-1-ylbenzimidazol-4-yl)-naphthalen-1-ylazanide);hafnium(4+);methanidylbenzene is sourced from PubChem (CID 164912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).