3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene

C18H11F3I3N5 — CID 139050437

IUPAC3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene
SMILESFc1c(I)c(F)c(I)c(F)c1I.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/C12H11N5.C6F3I3/c1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;7-1-4(10)2(8)6(12)3(9)5(1)11/h1-8H,9H2,(H,14,15);
InChIKeyYVCIZRPRUTZXST-UHFFFAOYSA-N
MW735.03 g/mol
LogP5.63
Rot. Bonds3

About 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene

3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene (PubChem CID 139050437) has the molecular formula C18H11F3I3N5 and a molecular weight of 735.03 g/mol. Its IUPAC name is 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene.

Molecular Properties

Compound Name3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene
PubChem CID139050437
Molecular FormulaC18H11F3I3N5
Molecular Weight735.03 g/mol
Exact Mass734.81
IUPAC Name3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene
SMILESFc1c(I)c(F)c(I)c(F)c1I.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/C12H11N5.C6F3I3/c1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;7-1-4(10)2(8)6(12)3(9)5(1)11/h1-8H,9H2,(H,14,15);
InChIKeyYVCIZRPRUTZXST-UHFFFAOYSA-N
XLogP5.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1H-imidazol-2-yl)-1-(thiophen-2-ylmethyl)imidazole
CID 15057077
1-(pyridin-3-ylmethyl)pyrimidin-2-one
CID 115590423
5-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 155909523
2-(1H-imidazol-2-yl)-5-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 124992481
2-(1H-imidazol-2-yl)-3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrazine
CID 110099897
3-[2-[2-(furan-2-yl)imidazol-1-yl]ethyl]pyridine
CID 156586954
3-(1-benzylimidazol-2-yl)oxypyridine
CID 172726556
4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
CID 122395602
4-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzonitrile
CID 67058001
4-(1H-imidazol-2-yl)-2-methyl-6-[1-(pyridin-3-ylmethyl)piperidin-2-yl]pyrimidine
CID 110099535
3-[2-(2-thiophen-2-ylimidazol-1-yl)ethyl]pyridine
CID 116621555
3-[[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 90494491

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene?
The IUPAC name of 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene (CID 139050437) is 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene.
What is the SMILES notation for 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene?
The canonical SMILES for 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene is Fc1c(I)c(F)c(I)c(F)c1I.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.
What is the InChIKey of 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene?
The InChIKey is YVCIZRPRUTZXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.C6F3I3/c1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;7-1-4(10)2(8)6(12)3(9)5(1)11/h1-8H,9H2,(H,14,15);.
What are the key properties of 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene?
3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene has a molecular weight of 735.03 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine;1,3,5-trifluoro-2,4,6-triiodobenzene is sourced from PubChem (CID 139050437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).