8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline

C32H24N2O — CID 162644445

IUPAC8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
SMILESc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1
InChIInChI=1S/C32H24N2O/c1-2-10-32(29(7-1)28-9-4-6-25-16-19-34-22-31(25)28)35-20-17-23-11-13-26(14-12-23)27-8-3-5-24-15-18-33-21-30(24)27/h1-16,18-19,21-22H,17,20H2
InChIKeyZFVADCRXDVRGHS-UHFFFAOYSA-N
MW452.56 g/mol
LogP7.74
Rot. Bonds6

About 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline

8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline (PubChem CID 162644445) has the molecular formula C32H24N2O and a molecular weight of 452.56 g/mol. Its IUPAC name is 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline.

Molecular Properties

Compound Name8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
PubChem CID162644445
Molecular FormulaC32H24N2O
Molecular Weight452.56 g/mol
Exact Mass452.19
IUPAC Name8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
SMILESc1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1
InChIInChI=1S/C32H24N2O/c1-2-10-32(29(7-1)28-9-4-6-25-16-19-34-22-31(25)28)35-20-17-23-11-13-26(14-12-23)27-8-3-5-24-15-18-33-21-30(24)27/h1-16,18-19,21-22H,17,20H2
InChIKeyZFVADCRXDVRGHS-UHFFFAOYSA-N
XLogP7.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline?
The IUPAC name of 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline (CID 162644445) is 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline.
What is the SMILES notation for 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline?
The canonical SMILES for 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline is c1ccc(-c2cccc3ccncc23)c(OCCc2ccc(-c3cccc4ccncc34)cc2)c1.
What is the InChIKey of 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline?
The InChIKey is ZFVADCRXDVRGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O/c1-2-10-32(29(7-1)28-9-4-6-25-16-19-34-22-31(25)28)35-20-17-23-11-13-26(14-12-23)27-8-3-5-24-15-18-33-21-30(24)27/h1-16,18-19,21-22H,17,20H2.
What are the key properties of 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline?
8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline has a molecular weight of 452.56 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(2-isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline is sourced from PubChem (CID 162644445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).