2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium

C22H16F2N+ — CID 138972330

IUPAC2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium
SMILESCc1c(-c2ccccc2)[n+](-c2cc(F)cc(F)c2)cc2ccccc12
InChIInChI=1S/C22H16F2N/c1-15-21-10-6-5-9-17(21)14-25(20-12-18(23)11-19(24)13-20)22(15)16-7-3-2-4-8-16/h2-14H,1H3/q+1
InChIKeyCAQKCKJEQBLBDO-UHFFFAOYSA-N
MW332.37 g/mol
LogP5.37
Rot. Bonds2

About 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium

2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium (PubChem CID 138972330) has the molecular formula C22H16F2N+ and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium
PubChem CID138972330
Molecular FormulaC22H16F2N+
Molecular Weight332.37 g/mol
Exact Mass332.12
IUPAC Name2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium
SMILESCc1c(-c2ccccc2)[n+](-c2cc(F)cc(F)c2)cc2ccccc12
InChIInChI=1S/C22H16F2N/c1-15-21-10-6-5-9-17(21)14-25(20-12-18(23)11-19(24)13-20)22(15)16-7-3-2-4-8-16/h2-14H,1H3/q+1
InChIKeyCAQKCKJEQBLBDO-UHFFFAOYSA-N
XLogP5.37
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
CID 134913708
3-methoxy-1-methyl-2-phenylnaphthalene
CID 71079447
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908
3-anthracen-9-yl-5-fluoro-1-methylpyridin-1-ium
CID 139474801
lithium;hydride;9-methylanthracene
CID 174773747
ethane;9-methylanthracene;naphthalene
CID 161226057
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
4-fluoro-2-methyl-6-phenylpyridine
CID 131074497
1,4-dimethyl-2,3-diphenylanthracene
CID 44632824
3,4-diphenyl-2-propylisoquinolin-2-ium
CID 102290704
3-(3-fluorophenyl)-1-phenylnaphthalene
CID 176904278

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium?
The IUPAC name of 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium (CID 138972330) is 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium is Cc1c(-c2ccccc2)[n+](-c2cc(F)cc(F)c2)cc2ccccc12.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium?
The InChIKey is CAQKCKJEQBLBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N/c1-15-21-10-6-5-9-17(21)14-25(20-12-18(23)11-19(24)13-20)22(15)16-7-3-2-4-8-16/h2-14H,1H3/q+1.
What are the key properties of 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium?
2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium has a molecular weight of 332.37 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium is sourced from PubChem (CID 138972330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).