1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate

C30H34B2F8N2 — CID 140733809

IUPAC1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
SMILESCC(C)(C)c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C(C)(C)C)c4)cc3)cc2)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C30H34N2.2BF4/c1-29(2,3)25-9-7-11-27(21-25)31-17-13-23(14-18-31)24-15-19-32(20-16-24)28-12-8-10-26(22-28)30(4,5)6;2*2-1(3,4)5/h7-22H,1-6H3;;/q+2;2*-1
InChIKeyKYEYXLJOXHAODX-UHFFFAOYSA-N
MW596.22 g/mol
LogP9.10
Rot. Bonds3

About 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate

1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate (PubChem CID 140733809) has the molecular formula C30H34B2F8N2 and a molecular weight of 596.22 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
PubChem CID140733809
Molecular FormulaC30H34B2F8N2
Molecular Weight596.22 g/mol
Exact Mass596.28
IUPAC Name1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
SMILESCC(C)(C)c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C(C)(C)C)c4)cc3)cc2)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C30H34N2.2BF4/c1-29(2,3)25-9-7-11-27(21-25)31-17-13-23(14-18-31)24-15-19-32(20-16-24)28-12-8-10-26(22-28)30(4,5)6;2*2-1(3,4)5/h7-22H,1-6H3;;/q+2;2*-1
InChIKeyKYEYXLJOXHAODX-UHFFFAOYSA-N
XLogP9.10
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.22
LogP ≤ 59.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
The IUPAC name of 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate (CID 140733809) is 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate.
What is the SMILES notation for 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
The canonical SMILES for 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate is CC(C)(C)c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C(C)(C)C)c4)cc3)cc2)c1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
The InChIKey is KYEYXLJOXHAODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2.2BF4/c1-29(2,3)25-9-7-11-27(21-25)31-17-13-23(14-18-31)24-15-19-32(20-16-24)28-12-8-10-26(22-28)30(4,5)6;2*2-1(3,4)5/h7-22H,1-6H3;;/q+2;2*-1.
What are the key properties of 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate has a molecular weight of 596.22 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-4-[1-(3-tert-butylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate is sourced from PubChem (CID 140733809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).