N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine

C41H25N3OS — CID 129040476

IUPACN-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
SMILESc1ccc(-c2nn3cc4ccccc4cc3c2N(c2ccc3oc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C41H25N3OS/c1-2-10-26(11-3-1)40-41(35-22-27-12-4-5-13-28(27)25-43(35)42-40)44(29-18-20-37-33(23-29)31-14-6-8-16-36(31)45-37)30-19-21-39-34(24-30)32-15-7-9-17-38(32)46-39/h1-25H
InChIKeyOKYHBAHYMOXRIC-UHFFFAOYSA-N
MW607.74 g/mol
LogP11.89
Rot. Bonds4

About N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine

N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine (PubChem CID 129040476) has the molecular formula C41H25N3OS and a molecular weight of 607.74 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
PubChem CID129040476
Molecular FormulaC41H25N3OS
Molecular Weight607.74 g/mol
Exact Mass607.17
IUPAC NameN-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
SMILESc1ccc(-c2nn3cc4ccccc4cc3c2N(c2ccc3oc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C41H25N3OS/c1-2-10-26(11-3-1)40-41(35-22-27-12-4-5-13-28(27)25-43(35)42-40)44(29-18-20-37-33(23-29)31-14-6-8-16-36(31)45-37)30-19-21-39-34(24-30)32-15-7-9-17-38(32)46-39/h1-25H
InChIKeyOKYHBAHYMOXRIC-UHFFFAOYSA-N
XLogP11.89
TPSA33.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 511.89
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-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
The IUPAC name of N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine (CID 129040476) is N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
The canonical SMILES for N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine is c1ccc(-c2nn3cc4ccccc4cc3c2N(c2ccc3oc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
The InChIKey is OKYHBAHYMOXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3OS/c1-2-10-26(11-3-1)40-41(35-22-27-12-4-5-13-28(27)25-43(35)42-40)44(29-18-20-37-33(23-29)31-14-6-8-16-36(31)45-37)30-19-21-39-34(24-30)32-15-7-9-17-38(32)46-39/h1-25H.
What are the key properties of N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
N-dibenzofuran-2-yl-N-dibenzothiophen-2-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine has a molecular weight of 607.74 g/mol, XLogP of 11.89, 4 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-yl-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine is sourced from PubChem (CID 129040476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).