tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate

C80H72B4F16N4O4 — CID 139125105

IUPACtetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate
SMILESCc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/4C20H18NO.4BF4/c4*1-15-7-6-8-16(2)19(15)21-13-11-18(12-14-21)20(22)17-9-4-3-5-10-17;4*2-1(3,4)5/h4*3-14H,1-2H3;;;;/q4*+1;4*-1
InChIKeyOTFLBAMMBWWUHK-UHFFFAOYSA-N
MW1500.70 g/mol
LogP20.44
Rot. Bonds12

About tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate

tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate (PubChem CID 139125105) has the molecular formula C80H72B4F16N4O4 and a molecular weight of 1500.70 g/mol. Its IUPAC name is tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate.

Molecular Properties

Compound Nametetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate
PubChem CID139125105
Molecular FormulaC80H72B4F16N4O4
Molecular Weight1500.70 g/mol
Exact Mass1500.57
IUPAC Nametetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate
SMILESCc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/4C20H18NO.4BF4/c4*1-15-7-6-8-16(2)19(15)21-13-11-18(12-14-21)20(22)17-9-4-3-5-10-17;4*2-1(3,4)5/h4*3-14H,1-2H3;;;;/q4*+1;4*-1
InChIKeyOTFLBAMMBWWUHK-UHFFFAOYSA-N
XLogP20.44
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.70
LogP ≤ 520.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Bis[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methanone
CID 53771260
4-(1-Methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 91598365
1-(1-Phenacylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730933
3-Methyl-1-(1-phenacylpyridin-1-ium-4-yl)butan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731284
1-(1-Benzylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731322
1-(1-Benzylpyridin-1-ium-4-yl)octadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731362
2-(4-Acetylpyridin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731547
1-(1-Benzylpyridin-1-ium-4-yl)dodecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731971
1-(1-Phenacylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732084
1-(1-Benzylpyridin-1-ium-4-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732219
1-(1-Phenacylpyridin-1-ium-4-yl)hexadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732322
1-(1-Phenacylpyridin-1-ium-4-yl)octadecan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732343

Frequently Asked Questions

What is the IUPAC name of tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate?
The IUPAC name of tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate (CID 139125105) is tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate.
What is the SMILES notation for tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate?
The canonical SMILES for tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate is Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.Cc1cccc(C)c1-[n+]1ccc(C(=O)c2ccccc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate?
The InChIKey is OTFLBAMMBWWUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H18NO.4BF4/c4*1-15-7-6-8-16(2)19(15)21-13-11-18(12-14-21)20(22)17-9-4-3-5-10-17;4*2-1(3,4)5/h4*3-14H,1-2H3;;;;/q4*+1;4*-1.
What are the key properties of tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate?
tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate has a molecular weight of 1500.70 g/mol, XLogP of 20.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([1-(2,6-dimethylphenyl)pyridin-1-ium-4-yl]-phenylmethanone);tetratetrafluoroborate is sourced from PubChem (CID 139125105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).