1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)

C66H66B2N2 — CID 88512061

IUPAC1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)
SMILESc1cc[n+](CCCCCCCC[n+]2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.C18H26N2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1(3-7-13-19-15-9-5-10-16-19)2-4-8-14-20-17-11-6-12-18-20/h2*1-20H;5-6,9-12,15-18H,1-4,7-8,13-14H2/q2*-1;+2
InChIKeyKRORZBBNSJMDPC-UHFFFAOYSA-N
MW908.89 g/mol
LogP9.43
Rot. Bonds17

About 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)

1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide) (PubChem CID 88512061) has the molecular formula C66H66B2N2 and a molecular weight of 908.89 g/mol. Its IUPAC name is 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide).

Molecular Properties

Compound Name1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)
PubChem CID88512061
Molecular FormulaC66H66B2N2
Molecular Weight908.89 g/mol
Exact Mass908.54
IUPAC Name1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)
SMILESc1cc[n+](CCCCCCCC[n+]2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.C18H26N2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1(3-7-13-19-15-9-5-10-16-19)2-4-8-14-20-17-11-6-12-18-20/h2*1-20H;5-6,9-12,15-18H,1-4,7-8,13-14H2/q2*-1;+2
InChIKeyKRORZBBNSJMDPC-UHFFFAOYSA-N
XLogP9.43
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.89
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
1-(11-phenylselanylundecyl)pyridin-1-ium
CID 141493542
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
5-pyridin-1-ium-1-ylpentan-1-amine
CID 23422842
1-dodecylpyridin-1-ium
CID 7718
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
CID 72724908

Frequently Asked Questions

What is the IUPAC name of 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)?
The IUPAC name of 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide) (CID 88512061) is 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide).
What is the SMILES notation for 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)?
The canonical SMILES for 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide) is c1cc[n+](CCCCCCCC[n+]2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)?
The InChIKey is KRORZBBNSJMDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20B.C18H26N2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1(3-7-13-19-15-9-5-10-16-19)2-4-8-14-20-17-11-6-12-18-20/h2*1-20H;5-6,9-12,15-18H,1-4,7-8,13-14H2/q2*-1;+2.
What are the key properties of 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)?
1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide) has a molecular weight of 908.89 g/mol, XLogP of 9.43, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide) is sourced from PubChem (CID 88512061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).