2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium

C30H26N+ — CID 102393069

IUPAC2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium
SMILESCC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccc2cccccc1-2
InChIInChI=1S/C30H26N/c1-22(2)31-29(25-15-9-4-10-16-25)20-26(23-12-6-3-7-13-23)21-30(31)28-19-18-24-14-8-5-11-17-27(24)28/h3-22H,1-2H3/q+1
InChIKeyDYWUTSABIJMWKO-UHFFFAOYSA-N
MW400.55 g/mol
LogP7.66
Rot. Bonds4

About 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium

2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium (PubChem CID 102393069) has the molecular formula C30H26N+ and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium
PubChem CID102393069
Molecular FormulaC30H26N+
Molecular Weight400.55 g/mol
Exact Mass400.21
IUPAC Name2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium
SMILESCC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccc2cccccc1-2
InChIInChI=1S/C30H26N/c1-22(2)31-29(25-15-9-4-10-16-25)20-26(23-12-6-3-7-13-23)21-30(31)28-19-18-24-14-8-5-11-17-27(24)28/h3-22H,1-2H3/q+1
InChIKeyDYWUTSABIJMWKO-UHFFFAOYSA-N
XLogP7.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium 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

4-phenyl-1,2,6-tri(propan-2-yl)pyridin-1-ium
CID 3707188
1,2,4-triphenylbenzene;1,3,5-triphenylbenzene
CID 162004033
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
2-(4-phenylphenyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174878589
1,2,4-triphenylbenzene
CID 518325
1-[3-methyl-4-[2-methyl-4-[3-methyl-4-[2-methyl-4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-3,5-diphenylbenzene
CID 58881209
1-(2,4,6-triphenylpyridin-1-ium-1-yl)propane-1,3-diol
CID 68988807
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 13400524
1-[2-(3,5-diphenylphenyl)phenyl]-3,5-diphenylbenzene;methanamine
CID 174888350
ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 12864297
1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane
CID 162138602

Frequently Asked Questions

What is the IUPAC name of 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium (CID 102393069) is 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium is CC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccc2cccccc1-2.
What is the InChIKey of 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium?
The InChIKey is DYWUTSABIJMWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N/c1-22(2)31-29(25-15-9-4-10-16-25)20-26(23-12-6-3-7-13-23)21-30(31)28-19-18-24-14-8-5-11-17-27(24)28/h3-22H,1-2H3/q+1.
What are the key properties of 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium?
2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium has a molecular weight of 400.55 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azulen-1-yl-4,6-diphenyl-1-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 102393069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).