2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate

C37H27BF4N8 — CID 42917136

IUPAC2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate
SMILESC(/C=C/c1n(-c2ccccn2)c2ccccc2[n+]1-c1ccccn1)=C1N(c2ccccn2)c2ccccc2N1c1ccccn1.F[B-](F)(F)F
InChIInChI=1S/C37H27N8.BF4/c1-2-15-29-28(14-1)42(32-18-5-9-24-38-32)36(43(29)33-19-6-10-25-39-33)22-13-23-37-44(34-20-7-11-26-40-34)30-16-3-4-17-31(30)45(37)35-21-8-12-27-41-35;2-1(3,4)5/h1-27H;/q+1;-1
InChIKeyJTGHJBWGHKRLRR-UHFFFAOYSA-N
MW670.48 g/mol
LogP8.63
Rot. Bonds6

About 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate

2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate (PubChem CID 42917136) has the molecular formula C37H27BF4N8 and a molecular weight of 670.48 g/mol. Its IUPAC name is 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate.

Molecular Properties

Compound Name2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate
PubChem CID42917136
Molecular FormulaC37H27BF4N8
Molecular Weight670.48 g/mol
Exact Mass670.24
IUPAC Name2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate
SMILESC(/C=C/c1n(-c2ccccn2)c2ccccc2[n+]1-c1ccccn1)=C1N(c2ccccn2)c2ccccc2N1c1ccccn1.F[B-](F)(F)F
InChIInChI=1S/C37H27N8.BF4/c1-2-15-29-28(14-1)42(32-18-5-9-24-38-32)36(43(29)33-19-6-10-25-39-33)22-13-23-37-44(34-20-7-11-26-40-34)30-16-3-4-17-31(30)45(37)35-21-8-12-27-41-35;2-1(3,4)5/h1-27H;/q+1;-1
InChIKeyJTGHJBWGHKRLRR-UHFFFAOYSA-N
XLogP8.63
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.48
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethenyl]-1,3-dipyridin-2-ylbenzimidazol-3-ium
CID 4062991
(2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide
CID 126476200
11-pyridin-2-yl-5,6-dihydrobenzo[b][1]benzazepine
CID 132545002
10,14-dipyridin-2-yl-10,14-diazapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaene
CID 129254941
2-[(2E,4E,6E)-7-(1,3-diphenylbenzo[f]benzimidazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-diphenylbenzo[f]benzimidazole
CID 6215782
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-pyridin-2-ylcarbazole
CID 166905670
2-(3,3-difluoroprop-2-enyl)-3-methyl-1-pyridin-2-ylindole
CID 177434344
2-pyridazin-1-ium-1-yl-9-(9-pyridin-2-ylcarbazol-2-yl)carbazole
CID 164707172
2-phenyl-1-pyridin-2-ylbenzimidazole
CID 134960173
2-[(E)-3-methylbut-1-enyl]-1-pyridin-2-ylbenzimidazole;hydrochloride
CID 22736743
3-(9-iodocarbazol-3-yl)-9-pyridin-2-ylcarbazole
CID 135198280
1-pyridin-2-yl-2-(1-pyridin-2-ylbenzimidazol-2-yl)sulfinylbenzimidazole
CID 70267004

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate?
The IUPAC name of 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate (CID 42917136) is 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate.
What is the SMILES notation for 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate?
The canonical SMILES for 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate is C(/C=C/c1n(-c2ccccn2)c2ccccc2[n+]1-c1ccccn1)=C1N(c2ccccn2)c2ccccc2N1c1ccccn1.F[B-](F)(F)F.
What is the InChIKey of 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate?
The InChIKey is JTGHJBWGHKRLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N8.BF4/c1-2-15-29-28(14-1)42(32-18-5-9-24-38-32)36(43(29)33-19-6-10-25-39-33)22-13-23-37-44(34-20-7-11-26-40-34)30-16-3-4-17-31(30)45(37)35-21-8-12-27-41-35;2-1(3,4)5/h1-27H;/q+1;-1.
What are the key properties of 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate?
2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate has a molecular weight of 670.48 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1,3-dipyridin-2-ylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dipyridin-2-ylbenzimidazole tetrafluoroborate is sourced from PubChem (CID 42917136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).