1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline

C35H31BN2O2 — CID 167328750

IUPAC1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline
SMILESCC1(C)OB(c2cccc3c2cc(-c2ccccc2)n2nc(-c4ccccc4)c(-c4ccccc4)c32)OC1(C)C
InChIInChI=1S/C35H31BN2O2/c1-34(2)35(3,4)40-36(39-34)29-22-14-21-27-28(29)23-30(24-15-8-5-9-16-24)38-33(27)31(25-17-10-6-11-18-25)32(37-38)26-19-12-7-13-20-26/h5-23H,1-4H3
InChIKeyMBJROFAJMUWREW-UHFFFAOYSA-N
MW522.46 g/mol
LogP7.79
Rot. Bonds4

About 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline

1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline (PubChem CID 167328750) has the molecular formula C35H31BN2O2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline
PubChem CID167328750
Molecular FormulaC35H31BN2O2
Molecular Weight522.46 g/mol
Exact Mass522.25
IUPAC Name1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline
SMILESCC1(C)OB(c2cccc3c2cc(-c2ccccc2)n2nc(-c4ccccc4)c(-c4ccccc4)c32)OC1(C)C
InChIInChI=1S/C35H31BN2O2/c1-34(2)35(3,4)40-36(39-34)29-22-14-21-27-28(29)23-30(24-15-8-5-9-16-24)38-33(27)31(25-17-10-6-11-18-25)32(37-38)26-19-12-7-13-20-26/h5-23H,1-4H3
InChIKeyMBJROFAJMUWREW-UHFFFAOYSA-N
XLogP7.79
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 140939982
N,1,2,5-tetraphenyl-N-(4-phenylphenyl)pyrazolo[5,1-a]isoquinolin-7-amine
CID 167353084
N-(9,9-dimethylfluoren-4-yl)-N,1,2,5-tetraphenylpyrazolo[5,1-a]isoquinolin-7-amine
CID 167352964
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939957
2-(4-bromophenyl)-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 90297803
2,3-diphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 90078597
1,3-diphenyl-9-(3-phenylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 155599999
4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)-N,N-diphenylaniline
CID 90297341
4-bromo-2,6-diphenylpyrimidine;deuterium monohydride;2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline;methane;1-methyl-5-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 157299228
2-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 140939934
9-(3-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 141377786
1,3,5-triphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 101449994

Frequently Asked Questions

What is the IUPAC name of 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline (CID 167328750) is 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline is CC1(C)OB(c2cccc3c2cc(-c2ccccc2)n2nc(-c4ccccc4)c(-c4ccccc4)c32)OC1(C)C.
What is the InChIKey of 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is MBJROFAJMUWREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BN2O2/c1-34(2)35(3,4)40-36(39-34)29-22-14-21-27-28(29)23-30(24-15-8-5-9-16-24)38-33(27)31(25-17-10-6-11-18-25)32(37-38)26-19-12-7-13-20-26/h5-23H,1-4H3.
What are the key properties of 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline?
1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 522.46 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-triphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).