1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium

C37H32N+ — CID 102393067

IUPAC1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium
SMILESCc1cc(C)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)[n+]3Cc3ccccc3)c-2c(C)c1
InChIInChI=1S/C37H32N/c1-26-21-27(2)33-19-20-34(37(33)28(3)22-26)36-24-32(30-15-9-5-10-16-30)23-35(31-17-11-6-12-18-31)38(36)25-29-13-7-4-8-14-29/h4-24H,25H2,1-3H3/q+1
InChIKeyLEHQONNGXAVSOT-UHFFFAOYSA-N
MW490.67 g/mol
LogP9.05
Rot. Bonds5

About 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium

1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium (PubChem CID 102393067) has the molecular formula C37H32N+ and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium
PubChem CID102393067
Molecular FormulaC37H32N+
Molecular Weight490.67 g/mol
Exact Mass490.25
IUPAC Name1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium
SMILESCc1cc(C)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)[n+]3Cc3ccccc3)c-2c(C)c1
InChIInChI=1S/C37H32N/c1-26-21-27(2)33-19-20-34(37(33)28(3)22-26)36-24-32(30-15-9-5-10-16-30)23-35(31-17-11-6-12-18-31)38(36)25-29-13-7-4-8-14-29/h4-24H,25H2,1-3H3/q+1
InChIKeyLEHQONNGXAVSOT-UHFFFAOYSA-N
XLogP9.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
CID 44888428
2,4,6-triphenyl-1-(pyridin-4-ylmethyl)pyridin-1-ium
CID 4556019
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
1-[(4-fluorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 24892493
1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016807
1-benzyl-4-(3-chlorophenyl)-2,6-diphenylpyridin-1-ium tetrafluoroborate
CID 12846148
1-(2,4-dimethylphenyl)-3,5-diphenylbenzene
CID 20766179
4-phenyl-2,6-bis(2,4,6-trimethylphenyl)phenol
CID 140656741
2,4,6-triphenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 44888468
2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide
CID 135051570
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24994606

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium?
The IUPAC name of 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium (CID 102393067) is 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium.
What is the SMILES notation for 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium?
The canonical SMILES for 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium is Cc1cc(C)c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)[n+]3Cc3ccccc3)c-2c(C)c1.
What is the InChIKey of 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium?
The InChIKey is LEHQONNGXAVSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N/c1-26-21-27(2)33-19-20-34(37(33)28(3)22-26)36-24-32(30-15-9-5-10-16-30)23-35(31-17-11-6-12-18-31)38(36)25-29-13-7-4-8-14-29/h4-24H,25H2,1-3H3/q+1.
What are the key properties of 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium?
1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium has a molecular weight of 490.67 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-diphenyl-6-(4,6,8-trimethylazulen-1-yl)pyridin-1-ium is sourced from PubChem (CID 102393067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).