N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine

C35H21N3OS — CID 129040472

IUPACN-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine
SMILESc1ccc2cn3nc(N(c4ccc5oc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc3cc2c1
InChIInChI=1S/C35H21N3OS/c1-2-8-23-21-37-26(17-22(23)7-1)20-35(36-37)38(24-13-15-32-29(18-24)27-9-3-5-11-31(27)39-32)25-14-16-34-30(19-25)28-10-4-6-12-33(28)40-34/h1-21H
InChIKeyBJCNHFQPWZOAIM-UHFFFAOYSA-N
MW531.64 g/mol
LogP10.22
Rot. Bonds3

About N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine

N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine (PubChem CID 129040472) has the molecular formula C35H21N3OS and a molecular weight of 531.64 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine
PubChem CID129040472
Molecular FormulaC35H21N3OS
Molecular Weight531.64 g/mol
Exact Mass531.14
IUPAC NameN-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine
SMILESc1ccc2cn3nc(N(c4ccc5oc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc3cc2c1
InChIInChI=1S/C35H21N3OS/c1-2-8-23-21-37-26(17-22(23)7-1)20-35(36-37)38(24-13-15-32-29(18-24)27-9-3-5-11-31(27)39-32)25-14-16-34-30(19-25)28-10-4-6-12-33(28)40-34/h1-21H
InChIKeyBJCNHFQPWZOAIM-UHFFFAOYSA-N
XLogP10.22
TPSA33.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine?
The IUPAC name of N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine (CID 129040472) is N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine?
The canonical SMILES for N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine is c1ccc2cn3nc(N(c4ccc5oc6ccccc6c5c4)c4ccc5sc6ccccc6c5c4)cc3cc2c1.
What is the InChIKey of N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine?
The InChIKey is BJCNHFQPWZOAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3OS/c1-2-8-23-21-37-26(17-22(23)7-1)20-35(36-37)38(24-13-15-32-29(18-24)27-9-3-5-11-31(27)39-32)25-14-16-34-30(19-25)28-10-4-6-12-33(28)40-34/h1-21H.
What are the key properties of N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine?
N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine has a molecular weight of 531.64 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-N-dibenzothiophen-2-ylpyrazolo[1,5-b]isoquinolin-2-amine is sourced from PubChem (CID 129040472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).