2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine

C28H36N6 — CID 153290521

IUPAC2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine
SMILESC[n+]1[c-]n(-c2cccc(C(C)(C)c3cccc(-n4cnc(C(C)(C)C)c4)n3)n2)cc1C(C)(C)C
InChIInChI=1S/C28H36N6/c1-26(2,3)22-16-33(18-29-22)24-14-10-12-20(30-24)28(7,8)21-13-11-15-25(31-21)34-17-23(27(4,5)6)32(9)19-34/h10-18H,1-9H3
InChIKeyPBOWRWOGNAPRSQ-UHFFFAOYSA-N
MW456.64 g/mol
LogP5.00
Rot. Bonds4

About 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine

2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine (PubChem CID 153290521) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine.

Molecular Properties

Compound Name2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine
PubChem CID153290521
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine
SMILESC[n+]1[c-]n(-c2cccc(C(C)(C)c3cccc(-n4cnc(C(C)(C)C)c4)n3)n2)cc1C(C)(C)C
InChIInChI=1S/C28H36N6/c1-26(2,3)22-16-33(18-29-22)24-14-10-12-20(30-24)28(7,8)21-13-11-15-25(31-21)34-17-23(27(4,5)6)32(9)19-34/h10-18H,1-9H3
InChIKeyPBOWRWOGNAPRSQ-UHFFFAOYSA-N
XLogP5.00
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-tert-butyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)
CID 54687240
5-tert-butyl-2-[6-[2-[6-(5-tert-butyl-4-cyano-3H-pyrazol-3-id-2-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-3H-pyrazol-3-ide-4-carbonitrile;platinum(2+)
CID 58444740
2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)
CID 58084451
2-[3-(4-tert-butylimidazol-1-yl)phenoxy]ethanamine
CID 96687338
2-[3-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-6-[2-[6-[3-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-2-pyridinyl]propan-2-yl]pyridine
CID 58161891
2-chloro-6-(4-propan-2-ylimidazol-1-yl)pyridine
CID 154591643
2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-6-[2-[6-(4-tert-butyl-2H-imidazol-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;2-(5-tert-butyl-2H-imidazol-2-id-1-yl)-6-[2-[6-(5-tert-butyl-2H-imidazol-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;2-(4-tert-butyl-5-methyl-2H-imidazol-2-id-1-yl)-6-[2-[6-(4-tert-butyl-5-methyl-2H-imidazol-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;tetrakis(platinum(2+));2-[4-(trifluoromethyl)-2H-imidazol-2-id-1-yl]-6-[2-[6-[4-(trifluoromethyl)-2H-imidazol-2-id-1-yl]-2-pyridinyl]propan-2-yl]pyridine
CID 159635652
2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-[2-[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]propan-2-yl]pyridine;platinum(2+)
CID 59645826
4-(4-tert-butylimidazol-1-yl)-3-fluoroaniline
CID 82513179
4-tert-butyl-1-[(2-chlorophenyl)-diphenylmethyl]imidazole
CID 164901726
6-[4-(methylamino)imidazol-1-yl]pyridin-2-amine
CID 135232157
4-fluoro-2-(3-methylpyrazol-1-yl)-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]propan-2-yl]pyridine
CID 158279519

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine?
The IUPAC name of 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine (CID 153290521) is 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine.
What is the SMILES notation for 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine?
The canonical SMILES for 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine is C[n+]1[c-]n(-c2cccc(C(C)(C)c3cccc(-n4cnc(C(C)(C)C)c4)n3)n2)cc1C(C)(C)C.
What is the InChIKey of 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine?
The InChIKey is PBOWRWOGNAPRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6/c1-26(2,3)22-16-33(18-29-22)24-14-10-12-20(30-24)28(7,8)21-13-11-15-25(31-21)34-17-23(27(4,5)6)32(9)19-34/h10-18H,1-9H3.
What are the key properties of 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine?
2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine has a molecular weight of 456.64 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylimidazol-1-yl)-6-[2-[6-(4-tert-butyl-3-methyl-2H-imidazol-3-ium-2-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine is sourced from PubChem (CID 153290521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).