1,3-dibenzylisoquinoline

C23H19N — CID 22169421

IUPAC1,3-dibenzylisoquinoline
SMILESc1ccc(Cc2cc3ccccc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2
InChIKeyBJWWOUUGCAPHOV-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.42
Rot. Bonds4

About 1,3-dibenzylisoquinoline

1,3-dibenzylisoquinoline (PubChem CID 22169421) has the molecular formula C23H19N and a molecular weight of 309.41 g/mol. Its IUPAC name is 1,3-dibenzylisoquinoline.

Molecular Properties

Compound Name1,3-dibenzylisoquinoline
PubChem CID22169421
Molecular FormulaC23H19N
Molecular Weight309.41 g/mol
Exact Mass309.15
IUPAC Name1,3-dibenzylisoquinoline
SMILESc1ccc(Cc2cc3ccccc3c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2
InChIKeyBJWWOUUGCAPHOV-UHFFFAOYSA-N
XLogP5.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzylisoquinoline?
The IUPAC name of 1,3-dibenzylisoquinoline (CID 22169421) is 1,3-dibenzylisoquinoline.
What is the SMILES notation for 1,3-dibenzylisoquinoline?
The canonical SMILES for 1,3-dibenzylisoquinoline is c1ccc(Cc2cc3ccccc3c(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1,3-dibenzylisoquinoline?
The InChIKey is BJWWOUUGCAPHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2.
What are the key properties of 1,3-dibenzylisoquinoline?
1,3-dibenzylisoquinoline has a molecular weight of 309.41 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzylisoquinoline is sourced from PubChem (CID 22169421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).