3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate

C29H24BF4NO2 — CID 134913708

IUPAC3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+](-c3ccccc3)cc3ccccc23)cc1.F[B-](F)(F)F
InChIInChI=1S/C29H24NO2.BF4/c1-31-25-16-12-21(13-17-25)28-27-11-7-6-8-23(27)20-30(24-9-4-3-5-10-24)29(28)22-14-18-26(32-2)19-15-22;2-1(3,4)5/h3-20H,1-2H3;/q+1;-1
InChIKeyPHPWAQNVRWXEIY-UHFFFAOYSA-N
MW505.32 g/mol
LogP7.77
Rot. Bonds5

About 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate

3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate (PubChem CID 134913708) has the molecular formula C29H24BF4NO2 and a molecular weight of 505.32 g/mol. Its IUPAC name is 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
PubChem CID134913708
Molecular FormulaC29H24BF4NO2
Molecular Weight505.32 g/mol
Exact Mass505.18
IUPAC Name3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+](-c3ccccc3)cc3ccccc23)cc1.F[B-](F)(F)F
InChIInChI=1S/C29H24NO2.BF4/c1-31-25-16-12-21(13-17-25)28-27-11-7-6-8-23(27)20-30(24-9-4-3-5-10-24)29(28)22-14-18-26(32-2)19-15-22;2-1(3,4)5/h3-20H,1-2H3;/q+1;-1
InChIKeyPHPWAQNVRWXEIY-UHFFFAOYSA-N
XLogP7.77
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.32
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate 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

2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate
CID 134913555
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-(3,5-difluorophenyl)-4-methyl-3-phenylisoquinolin-2-ium
CID 138972330
3,4-diphenyl-2-propylisoquinolin-2-ium
CID 102290704
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1,5-bis(4-methoxyphenyl)-2,3-diphenyl-4,6-bis(trifluoromethyl)benzene
CID 46189438
2-methoxy-1-[2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylphenyl]naphthalene
CID 11017918
3-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-3-ium-5-thiol
CID 11426544
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171
dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate
CID 54742420
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
3-[4-[7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthen-3-yl]naphthalen-1-yl]-7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthene
CID 163603931

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate (CID 134913708) is 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate is COc1ccc(-c2c(-c3ccc(OC)cc3)[n+](-c3ccccc3)cc3ccccc23)cc1.F[B-](F)(F)F.
What is the InChIKey of 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate?
The InChIKey is PHPWAQNVRWXEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NO2.BF4/c1-31-25-16-12-21(13-17-25)28-27-11-7-6-8-23(27)20-30(24-9-4-3-5-10-24)29(28)22-14-18-26(32-2)19-15-22;2-1(3,4)5/h3-20H,1-2H3;/q+1;-1.
What are the key properties of 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate?
3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate has a molecular weight of 505.32 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 134913708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).