3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium

C35H37FN+ — CID 138970804

IUPAC3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium
SMILESCc1cc(F)cc(C)c1-c1c2ccc(C(C)(C)C)cc2[n+](-c2ccccc2)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C35H37FN/c1-22-18-26(36)19-23(2)32(22)33-28-16-14-24(34(3,4)5)20-30(28)37(27-12-10-9-11-13-27)31-21-25(35(6,7)8)15-17-29(31)33/h9-21H,1-8H3/q+1
InChIKeyWVRYCJSDJPRHBB-UHFFFAOYSA-N
MW490.69 g/mol
LogP9.29
Rot. Bonds2

About 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium

3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium (PubChem CID 138970804) has the molecular formula C35H37FN+ and a molecular weight of 490.69 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium.

Molecular Properties

Compound Name3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium
PubChem CID138970804
Molecular FormulaC35H37FN+
Molecular Weight490.69 g/mol
Exact Mass490.29
IUPAC Name3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium
SMILESCc1cc(F)cc(C)c1-c1c2ccc(C(C)(C)C)cc2[n+](-c2ccccc2)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C35H37FN/c1-22-18-26(36)19-23(2)32(22)33-28-16-14-24(34(3,4)5)20-30(28)37(27-12-10-9-11-13-27)31-21-25(35(6,7)8)15-17-29(31)33/h9-21H,1-8H3/q+1
InChIKeyWVRYCJSDJPRHBB-UHFFFAOYSA-N
XLogP9.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-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

Benz(c)acridine
CID 9181
Dibenz(a,j)acridine
CID 9177
DIBENZ(a,h)ACRIDINE
CID 9183
Dibenz(c,h)acridine
CID 9178
Benz(a)acridine
CID 9180
7-Methylbenz(c)acridine
CID 76861
Dibenz(a,c)acridine
CID 9165
7,9-Dimethylbenz(c)acridine
CID 13757
3-Methylbenzo(f)quinoline
CID 6797
3-Fluoro-5-(2-methylquinolin-7-yl)benzonitrile
CID 23661671
8-Methyl-2-(2-methylphenyl)quinoline
CID 616095
7,10-Dimethylbenz(c)acridine
CID 16936

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium?
The IUPAC name of 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium (CID 138970804) is 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium.
What is the SMILES notation for 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium?
The canonical SMILES for 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium is Cc1cc(F)cc(C)c1-c1c2ccc(C(C)(C)C)cc2[n+](-c2ccccc2)c2cc(C(C)(C)C)ccc12.
What is the InChIKey of 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium?
The InChIKey is WVRYCJSDJPRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN/c1-22-18-26(36)19-23(2)32(22)33-28-16-14-24(34(3,4)5)20-30(28)37(27-12-10-9-11-13-27)31-21-25(35(6,7)8)15-17-29(31)33/h9-21H,1-8H3/q+1.
What are the key properties of 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium?
3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium has a molecular weight of 490.69 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium is sourced from PubChem (CID 138970804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).