4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline

C27H21N3 — CID 66829485

IUPAC4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline
SMILESc1cncc(C(Cc2ccccc2-c2cncc3ccccc23)c2cccnc2)c1
InChIInChI=1S/C27H21N3/c1-3-11-24(27-19-30-18-21-8-2-4-12-25(21)27)20(7-1)15-26(22-9-5-13-28-16-22)23-10-6-14-29-17-23/h1-14,16-19,26H,15H2
InChIKeyRFBUSCZCNWSVLS-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.07
Rot. Bonds5

About 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline

4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline (PubChem CID 66829485) has the molecular formula C27H21N3 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline
PubChem CID66829485
Molecular FormulaC27H21N3
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC Name4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline
SMILESc1cncc(C(Cc2ccccc2-c2cncc3ccccc23)c2cccnc2)c1
InChIInChI=1S/C27H21N3/c1-3-11-24(27-19-30-18-21-8-2-4-12-25(21)27)20(7-1)15-26(22-9-5-13-28-16-22)23-10-6-14-29-17-23/h1-14,16-19,26H,15H2
InChIKeyRFBUSCZCNWSVLS-UHFFFAOYSA-N
XLogP6.07
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline?
The IUPAC name of 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline (CID 66829485) is 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline.
What is the SMILES notation for 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline?
The canonical SMILES for 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline is c1cncc(C(Cc2ccccc2-c2cncc3ccccc23)c2cccnc2)c1.
What is the InChIKey of 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline?
The InChIKey is RFBUSCZCNWSVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3/c1-3-11-24(27-19-30-18-21-8-2-4-12-25(21)27)20(7-1)15-26(22-9-5-13-28-16-22)23-10-6-14-29-17-23/h1-14,16-19,26H,15H2.
What are the key properties of 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline?
4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline has a molecular weight of 387.49 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dipyridin-3-ylethyl)phenyl]isoquinoline is sourced from PubChem (CID 66829485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).