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

C52H50B4F16N4 — CID 140733815

IUPAC1-(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
SMILESCC(C)c1ccccc1-[n+]1ccc(-c2cc[n+](Cc3ccccc3-c3ccccc3C[n+]3ccc(-c4cc[n+](-c5ccccc5C(C)C)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C52H50N4.4BF4/c1-39(2)47-15-9-11-19-51(47)55-33-25-43(26-34-55)41-21-29-53(30-22-41)37-45-13-5-7-17-49(45)50-18-8-6-14-46(50)38-54-31-23-42(24-32-54)44-27-35-56(36-28-44)52-20-12-10-16-48(52)40(3)4;4*2-1(3,4)5/h5-36,39-40H,37-38H2,1-4H3;;;;/q+4;4*-1
InChIKeyKXKWIRNMURZEON-UHFFFAOYSA-N
MW1078.22 g/mol
LogP15.36
Rot. Bonds11

About 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

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 (PubChem CID 140733815) has the molecular formula C52H50B4F16N4 and a molecular weight of 1078.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID140733815
Molecular FormulaC52H50B4F16N4
Molecular Weight1078.22 g/mol
Exact Mass1078.42
IUPAC Name1-(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
SMILESCC(C)c1ccccc1-[n+]1ccc(-c2cc[n+](Cc3ccccc3-c3ccccc3C[n+]3ccc(-c4cc[n+](-c5ccccc5C(C)C)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C52H50N4.4BF4/c1-39(2)47-15-9-11-19-51(47)55-33-25-43(26-34-55)41-21-29-53(30-22-41)37-45-13-5-7-17-49(45)50-18-8-6-14-46(50)38-54-31-23-42(24-32-54)44-27-35-56(36-28-44)52-20-12-10-16-48(52)40(3)4;4*2-1(3,4)5/h5-36,39-40H,37-38H2,1-4H3;;;;/q+4;4*-1
InChIKeyKXKWIRNMURZEON-UHFFFAOYSA-N
XLogP15.36
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.22
LogP ≤ 515.36
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-[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 with MolForge

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Related Compounds

1-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate
CID 140885441
1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
CID 86276112
(2-propan-2-ylphenyl)methanamine
CID 15040708
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836
1-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]benzene
CID 15068594
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
CID 86120745
1-benzyl-4-[1-[[2-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 10819810
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
CID 173166794
CID 173166794
1,3-bis(2-propan-2-ylphenyl)propan-2-one
CID 21115419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccccc1-[n+]1ccc(-c2cc[n+](Cc3ccccc3-c3ccccc3C[n+]3ccc(-c4cc[n+](-c5ccccc5C(C)C)cc4)cc3)cc2)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 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?
The InChIKey is KXKWIRNMURZEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N4.4BF4/c1-39(2)47-15-9-11-19-51(47)55-33-25-43(26-34-55)41-21-29-53(30-22-41)37-45-13-5-7-17-49(45)50-18-8-6-14-46(50)38-54-31-23-42(24-32-54)44-27-35-56(36-28-44)52-20-12-10-16-48(52)40(3)4;4*2-1(3,4)5/h5-36,39-40H,37-38H2,1-4H3;;;;/q+4;4*-1.
What are the key properties of 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?
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 has a molecular weight of 1078.22 g/mol, XLogP of 15.36, 11 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-[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 is sourced from PubChem (CID 140733815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).