1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline

C37H25N3O — CID 147819525

IUPAC1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
SMILESc1ccc(C2(c3cccc(Oc4ccn(-c5nccc6ccccc56)c4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C37H25N3O/c1-2-13-30-26(10-1)19-22-39-36(30)40-23-20-29(25-40)41-28-12-9-11-27(24-28)37(35-18-7-8-21-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H
InChIKeyHOYOSAYZNWJGSA-UHFFFAOYSA-N
MW527.63 g/mol
LogP8.58
Rot. Bonds5

About 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline

1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline (PubChem CID 147819525) has the molecular formula C37H25N3O and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
PubChem CID147819525
Molecular FormulaC37H25N3O
Molecular Weight527.63 g/mol
Exact Mass527.20
IUPAC Name1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
SMILESc1ccc(C2(c3cccc(Oc4ccn(-c5nccc6ccccc56)c4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C37H25N3O/c1-2-13-30-26(10-1)19-22-39-36(30)40-23-20-29(25-40)41-28-12-9-11-27(24-28)37(35-18-7-8-21-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H
InChIKeyHOYOSAYZNWJGSA-UHFFFAOYSA-N
XLogP8.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The IUPAC name of 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline (CID 147819525) is 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline.
What is the SMILES notation for 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The canonical SMILES for 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline is c1ccc(C2(c3cccc(Oc4ccn(-c5nccc6ccccc56)c4)c3)c3ccccc3-c3ccccc32)nc1.
What is the InChIKey of 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The InChIKey is HOYOSAYZNWJGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O/c1-2-13-30-26(10-1)19-22-39-36(30)40-23-20-29(25-40)41-28-12-9-11-27(24-28)37(35-18-7-8-21-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H.
What are the key properties of 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline has a molecular weight of 527.63 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline is sourced from PubChem (CID 147819525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).