N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine

C44H31N3O — CID 129040477

IUPACN-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4oc5ccccc5c4c3)c3c(-c4ccccc4)nn4cc5ccccc5cc34)ccc21
InChIInChI=1S/C44H31N3O/c1-44(2)37-18-10-8-16-33(37)35-25-31(20-22-38(35)44)47(32-21-23-41-36(26-32)34-17-9-11-19-40(34)48-41)43-39-24-29-14-6-7-15-30(29)27-46(39)45-42(43)28-12-4-3-5-13-28/h3-27H,1-2H3
InChIKeyYJWOJDYQNCZXMK-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.83
Rot. Bonds4

About N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine

N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine (PubChem CID 129040477) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
PubChem CID129040477
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC NameN-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4oc5ccccc5c4c3)c3c(-c4ccccc4)nn4cc5ccccc5cc34)ccc21
InChIInChI=1S/C44H31N3O/c1-44(2)37-18-10-8-16-33(37)35-25-31(20-22-38(35)44)47(32-21-23-41-36(26-32)34-17-9-11-19-40(34)48-41)43-39-24-29-14-6-7-15-30(29)27-46(39)45-42(43)28-12-4-3-5-13-28/h3-27H,1-2H3
InChIKeyYJWOJDYQNCZXMK-UHFFFAOYSA-N
XLogP11.83
TPSA33.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
The IUPAC name of N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine (CID 129040477) is N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
The canonical SMILES for N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4oc5ccccc5c4c3)c3c(-c4ccccc4)nn4cc5ccccc5cc34)ccc21.
What is the InChIKey of N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
The InChIKey is YJWOJDYQNCZXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-44(2)37-18-10-8-16-33(37)35-25-31(20-22-38(35)44)47(32-21-23-41-36(26-32)34-17-9-11-19-40(34)48-41)43-39-24-29-14-6-7-15-30(29)27-46(39)45-42(43)28-12-4-3-5-13-28/h3-27H,1-2H3.
What are the key properties of N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine?
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine has a molecular weight of 617.75 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-3-yl)-2-phenylpyrazolo[1,5-b]isoquinolin-3-amine is sourced from PubChem (CID 129040477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).