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

C37H25N3O — CID 146795232

IUPAC3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
SMILESc1ccc(C2(c3cccc(Oc4ccn(-c5cc6ccccc6cn5)c4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C37H25N3O/c1-2-11-27-24-39-36(22-26(27)10-1)40-21-19-30(25-40)41-29-13-9-12-28(23-29)37(35-18-7-8-20-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H
InChIKeyRWPXQZPVODJAKD-UHFFFAOYSA-N
MW527.63 g/mol
LogP8.58
Rot. Bonds5

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

3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline (PubChem CID 146795232) has the molecular formula C37H25N3O and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline.

Molecular Properties

Compound Name3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
PubChem CID146795232
Molecular FormulaC37H25N3O
Molecular Weight527.63 g/mol
Exact Mass527.20
IUPAC Name3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
SMILESc1ccc(C2(c3cccc(Oc4ccn(-c5cc6ccccc6cn5)c4)c3)c3ccccc3-c3ccccc32)nc1
InChIInChI=1S/C37H25N3O/c1-2-11-27-24-39-36(22-26(27)10-1)40-21-19-30(25-40)41-29-13-9-12-28(23-29)37(35-18-7-8-20-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H
InChIKeyRWPXQZPVODJAKD-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 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The IUPAC name of 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline (CID 146795232) is 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline.
What is the SMILES notation for 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The canonical SMILES for 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline is c1ccc(C2(c3cccc(Oc4ccn(-c5cc6ccccc6cn5)c4)c3)c3ccccc3-c3ccccc32)nc1.
What is the InChIKey of 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
The InChIKey is RWPXQZPVODJAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O/c1-2-11-27-24-39-36(22-26(27)10-1)40-21-19-30(25-40)41-29-13-9-12-28(23-29)37(35-18-7-8-20-38-35)33-16-5-3-14-31(33)32-15-4-6-17-34(32)37/h1-25H.
What are the key properties of 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline?
3-[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 3-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline is sourced from PubChem (CID 146795232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).