4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate

C42H35BF4N2 — CID 155568024

IUPAC4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate
SMILESCCC[n+]1cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c(-c2ccccc2)c1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C42H35N2.BF4/c1-2-29-43-31-36-24-23-35(30-40(36)41(33-15-7-3-8-16-33)42(43)34-17-9-4-10-18-34)32-25-27-39(28-26-32)44(37-19-11-5-12-20-37)38-21-13-6-14-22-38;2-1(3,4)5/h3-28,30-31H,2,29H2,1H3;/q+1;-1
InChIKeyVXPFWBAYKWSTTE-UHFFFAOYSA-N
MW654.56 g/mol
LogP12.31
Rot. Bonds8

About 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate

4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate (PubChem CID 155568024) has the molecular formula C42H35BF4N2 and a molecular weight of 654.56 g/mol. Its IUPAC name is 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate.

Molecular Properties

Compound Name4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate
PubChem CID155568024
Molecular FormulaC42H35BF4N2
Molecular Weight654.56 g/mol
Exact Mass654.28
IUPAC Name4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate
SMILESCCC[n+]1cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c(-c2ccccc2)c1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C42H35N2.BF4/c1-2-29-43-31-36-24-23-35(30-40(36)41(33-15-7-3-8-16-33)42(43)34-17-9-4-10-18-34)32-25-27-39(28-26-32)44(37-19-11-5-12-20-37)38-21-13-6-14-22-38;2-1(3,4)5/h3-28,30-31H,2,29H2,1H3;/q+1;-1
InChIKeyVXPFWBAYKWSTTE-UHFFFAOYSA-N
XLogP12.31
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaenyl]aniline
CID 132542294
4-methyl-N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 118122906
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
ethane;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
CID 143847474
N,N-diphenyl-4-(1-propylpyridin-1-ium-4-yl)aniline
CID 174176306
4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]aniline;9,10-dinaphthalen-2-yl-2,6-bis(10-naphthalen-2-ylanthracen-9-yl)anthracene;9,10-dinaphthalen-2-yl-2,6-bis(10-phenylanthracen-9-yl)anthracene
CID 159179813
N-phenyl-6-[4-(N-(4-phenylphenyl)anilino)phenyl]-N-[6-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]naphthalen-2-amine
CID 59690791
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 167183726
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
2-N,6-N,6-N-triphenyl-2-N-(4-phenylphenyl)naphthalene-2,6-diamine
CID 166917050
N,4-diphenyl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]aniline
CID 154030880
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate?
The IUPAC name of 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate (CID 155568024) is 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate.
What is the SMILES notation for 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate?
The canonical SMILES for 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate is CCC[n+]1cc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c(-c2ccccc2)c1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate?
The InChIKey is VXPFWBAYKWSTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N2.BF4/c1-2-29-43-31-36-24-23-35(30-40(36)41(33-15-7-3-8-16-33)42(43)34-17-9-4-10-18-34)32-25-27-39(28-26-32)44(37-19-11-5-12-20-37)38-21-13-6-14-22-38;2-1(3,4)5/h3-28,30-31H,2,29H2,1H3;/q+1;-1.
What are the key properties of 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate?
4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate has a molecular weight of 654.56 g/mol, XLogP of 12.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diphenyl-2-propylisoquinolin-2-ium-6-yl)-N,N-diphenylaniline tetrafluoroborate is sourced from PubChem (CID 155568024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).