1,3-dibenzyl-7-iodoisoquinoline

C23H18IN — CID 141360300

IUPAC1,3-dibenzyl-7-iodoisoquinoline
SMILESIc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1
InChIInChI=1S/C23H18IN/c24-20-12-11-19-15-21(13-17-7-3-1-4-8-17)25-23(22(19)16-20)14-18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChIKeyGGYIBEXFPYZEGM-UHFFFAOYSA-N
MW435.31 g/mol
LogP6.02
Rot. Bonds4

About 1,3-dibenzyl-7-iodoisoquinoline

1,3-dibenzyl-7-iodoisoquinoline (PubChem CID 141360300) has the molecular formula C23H18IN and a molecular weight of 435.31 g/mol. Its IUPAC name is 1,3-dibenzyl-7-iodoisoquinoline.

Molecular Properties

Compound Name1,3-dibenzyl-7-iodoisoquinoline
PubChem CID141360300
Molecular FormulaC23H18IN
Molecular Weight435.31 g/mol
Exact Mass435.05
IUPAC Name1,3-dibenzyl-7-iodoisoquinoline
SMILESIc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1
InChIInChI=1S/C23H18IN/c24-20-12-11-19-15-21(13-17-7-3-1-4-8-17)25-23(22(19)16-20)14-18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChIKeyGGYIBEXFPYZEGM-UHFFFAOYSA-N
XLogP6.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-dibenzyl-7-chloroisoquinoline
CID 141360287
1,3-dibenzyl-7-methoxyisoquinoline
CID 141360236
1,3-dibenzyl-7-(bromomethoxy)isoquinoline
CID 141360263
2-benzyl-6-iodoquinazolin-4-amine
CID 163550533
4,6-dibenzylpyrimidine
CID 59375742
6-benzyl-4-phenylpyridin-2-amine
CID 68980923
4-benzyl-6-methylpyrimidin-2-amine
CID 45071696
N-(4-fluorobutan-2-yl)-1-[(4-iodophenyl)methyl]isoquinoline-3-carboxamide
CID 57124281
phenyl(113C)methylbenzene
CID 11194569
7-iodo-N-methylnaphthalen-1-amine
CID 174691212
3-phenyl-1-[(3-phenylisoquinolin-1-yl)methyl]isoquinoline
CID 170983853
6-benzyl-2-(chloromethyl)pyrimidin-4-amine
CID 96597403

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-7-iodoisoquinoline?
The IUPAC name of 1,3-dibenzyl-7-iodoisoquinoline (CID 141360300) is 1,3-dibenzyl-7-iodoisoquinoline.
What is the SMILES notation for 1,3-dibenzyl-7-iodoisoquinoline?
The canonical SMILES for 1,3-dibenzyl-7-iodoisoquinoline is Ic1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1.
What is the InChIKey of 1,3-dibenzyl-7-iodoisoquinoline?
The InChIKey is GGYIBEXFPYZEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18IN/c24-20-12-11-19-15-21(13-17-7-3-1-4-8-17)25-23(22(19)16-20)14-18-9-5-2-6-10-18/h1-12,15-16H,13-14H2.
What are the key properties of 1,3-dibenzyl-7-iodoisoquinoline?
1,3-dibenzyl-7-iodoisoquinoline has a molecular weight of 435.31 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-7-iodoisoquinoline is sourced from PubChem (CID 141360300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).