N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine

C48H29N3S — CID 129040281

IUPACN-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(N(c3ccc4sc5ccccc5c4c3)c3cc4ccc5ccccc5n4n3)ccc21
InChIInChI=1S/C48H29N3S/c1-9-19-44-30(11-1)21-22-33-29-47(49-51(33)44)50(32-24-26-46-39(28-32)37-15-5-10-20-45(37)52-46)31-23-25-43-38(27-31)36-14-4-8-18-42(36)48(43)40-16-6-2-12-34(40)35-13-3-7-17-41(35)48/h1-29H
InChIKeyJGGLAIBTANCFLJ-UHFFFAOYSA-N
MW679.85 g/mol
LogP12.67
Rot. Bonds3

About N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine

N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine (PubChem CID 129040281) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine
PubChem CID129040281
Molecular FormulaC48H29N3S
Molecular Weight679.85 g/mol
Exact Mass679.21
IUPAC NameN-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(N(c3ccc4sc5ccccc5c4c3)c3cc4ccc5ccccc5n4n3)ccc21
InChIInChI=1S/C48H29N3S/c1-9-19-44-30(11-1)21-22-33-29-47(49-51(33)44)50(32-24-26-46-39(28-32)37-15-5-10-20-45(37)52-46)31-23-25-43-38(27-31)36-14-4-8-18-42(36)48(43)40-16-6-2-12-34(40)35-13-3-7-17-41(35)48/h1-29H
InChIKeyJGGLAIBTANCFLJ-UHFFFAOYSA-N
XLogP12.67
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine (CID 129040281) is N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(N(c3ccc4sc5ccccc5c4c3)c3cc4ccc5ccccc5n4n3)ccc21.
What is the InChIKey of N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine?
The InChIKey is JGGLAIBTANCFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-9-19-44-30(11-1)21-22-33-29-47(49-51(33)44)50(32-24-26-46-39(28-32)37-15-5-10-20-45(37)52-46)31-23-25-43-38(27-31)36-14-4-8-18-42(36)48(43)40-16-6-2-12-34(40)35-13-3-7-17-41(35)48/h1-29H.
What are the key properties of N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine?
N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine has a molecular weight of 679.85 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-(9,9'-spirobi[fluorene]-3-yl)pyrazolo[1,5-a]quinolin-2-amine is sourced from PubChem (CID 129040281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).