1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate

C34H34B2F8N2 — CID 140885441

IUPAC1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate
SMILESCC(C)c1ccccc1-[n+]1ccc(-c2ccc(-c3cc[n+](-c4ccccc4C(C)C)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C34H34N2.2BF4/c1-25(2)31-9-5-7-11-33(31)35-21-17-29(18-22-35)27-13-15-28(16-14-27)30-19-23-36(24-20-30)34-12-8-6-10-32(34)26(3)4;2*2-1(3,4)5/h5-26H,1-4H3;;/q+2;2*-1
InChIKeyICWQCRAMODSVRH-UHFFFAOYSA-N
MW644.27 g/mol
LogP10.42
Rot. Bonds6

About 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate

1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate (PubChem CID 140885441) has the molecular formula C34H34B2F8N2 and a molecular weight of 644.27 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate.

Molecular Properties

Compound Name1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate
PubChem CID140885441
Molecular FormulaC34H34B2F8N2
Molecular Weight644.27 g/mol
Exact Mass644.28
IUPAC Name1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate
SMILESCC(C)c1ccccc1-[n+]1ccc(-c2ccc(-c3cc[n+](-c4ccccc4C(C)C)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C34H34N2.2BF4/c1-25(2)31-9-5-7-11-33(31)35-21-17-29(18-22-35)27-13-15-28(16-14-27)30-19-23-36(24-20-30)34-12-8-6-10-32(34)26(3)4;2*2-1(3,4)5/h5-26H,1-4H3;;/q+2;2*-1
InChIKeyICWQCRAMODSVRH-UHFFFAOYSA-N
XLogP10.42
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.27
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate 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

1-(2-propan-2-ylphenyl)-4-[1-[[2-[2-[[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetratetrafluoroborate
CID 140733815
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
CID 86120745
1-[2-(trifluoromethoxy)phenyl]-4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 122484704
1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate
CID 11560132
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
1-fluoro-4-phenyl-2-propan-2-ylbenzene
CID 134581183
1-[1,2-bis(4-methoxyphenyl)-2-(4-phenylphenyl)ethenyl]-2-propan-2-ylbenzene
CID 175180750
1-(difluoromethyl)-2-propan-2-ylbenzene
CID 58978051
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
6-phenyl-1-propan-2-ylnaphthalene
CID 176757319

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate?
The IUPAC name of 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate (CID 140885441) is 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate.
What is the SMILES notation for 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate?
The canonical SMILES for 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate is CC(C)c1ccccc1-[n+]1ccc(-c2ccc(-c3cc[n+](-c4ccccc4C(C)C)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate?
The InChIKey is ICWQCRAMODSVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2.2BF4/c1-25(2)31-9-5-7-11-33(31)35-21-17-29(18-22-35)27-13-15-28(16-14-27)30-19-23-36(24-20-30)34-12-8-6-10-32(34)26(3)4;2*2-1(3,4)5/h5-26H,1-4H3;;/q+2;2*-1.
What are the key properties of 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate?
1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate has a molecular weight of 644.27 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate is sourced from PubChem (CID 140885441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).