2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate

C42H34BF4NO2 — CID 134913555

IUPAC2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate
SMILESCc1ccccc1-[n+]1cc2ccccc2c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccc(OCc2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C42H34NO2.BF4/c1-31-12-8-11-19-40(31)43-28-36-17-9-10-18-39(36)41(34-20-24-37(25-21-34)44-29-32-13-4-2-5-14-32)42(43)35-22-26-38(27-23-35)45-30-33-15-6-3-7-16-33;2-1(3,4)5/h2-28H,29-30H2,1H3;/q+1;-1
InChIKeyORVQNLANIRSJDQ-UHFFFAOYSA-N
MW671.54 g/mol
LogP11.22
Rot. Bonds9

About 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate

2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate (PubChem CID 134913555) has the molecular formula C42H34BF4NO2 and a molecular weight of 671.54 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate
PubChem CID134913555
Molecular FormulaC42H34BF4NO2
Molecular Weight671.54 g/mol
Exact Mass671.26
IUPAC Name2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate
SMILESCc1ccccc1-[n+]1cc2ccccc2c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccc(OCc2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C42H34NO2.BF4/c1-31-12-8-11-19-40(31)43-28-36-17-9-10-18-39(36)41(34-20-24-37(25-21-34)44-29-32-13-4-2-5-14-32)42(43)35-22-26-38(27-23-35)45-30-33-15-6-3-7-16-33;2-1(3,4)5/h2-28H,29-30H2,1H3;/q+1;-1
InChIKeyORVQNLANIRSJDQ-UHFFFAOYSA-N
XLogP11.22
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.54
LogP ≤ 511.22
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'}

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Related Compounds

fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
2-phenyl-3-(4-phenylmethoxyphenyl)-1H-indole
CID 139885625
2-[(3-methylphenyl)methoxy]-1-phenylnaphthalene
CID 132584959
1-methyl-2-phenyl-3-phenylmethoxybenzene
CID 170694613
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
8-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 7139650
6-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711644
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
[3,5-difluoro-4-(4-phenylmethoxyphenyl)phenyl]methanol;ethanol
CID 70007811
methyl-tris(4-phenylmethoxyphenyl)silane
CID 90283739
2-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]quinazoline
CID 175767035
3,5-dimethoxy-4-(4-phenylmethoxyphenyl)benzaldehyde
CID 22670004

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate (CID 134913555) is 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate is Cc1ccccc1-[n+]1cc2ccccc2c(-c2ccc(OCc3ccccc3)cc2)c1-c1ccc(OCc2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate?
The InChIKey is ORVQNLANIRSJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34NO2.BF4/c1-31-12-8-11-19-40(31)43-28-36-17-9-10-18-39(36)41(34-20-24-37(25-21-34)44-29-32-13-4-2-5-14-32)42(43)35-22-26-38(27-23-35)45-30-33-15-6-3-7-16-33;2-1(3,4)5/h2-28H,29-30H2,1H3;/q+1;-1.
What are the key properties of 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate?
2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate has a molecular weight of 671.54 g/mol, XLogP of 11.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3,4-bis(4-phenylmethoxyphenyl)isoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 134913555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).