5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole

C22H21N — CID 10494397

IUPAC5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole
SMILESCC1=C(C)Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1
InChIInChI=1S/C22H21N/c1-15-13-19-20(14-16(15)2)22(18-11-7-4-8-12-18)23-21(19)17-9-5-3-6-10-17/h3-12,23H,13-14H2,1-2H3
InChIKeyGFJJQECNHHNDBI-UHFFFAOYSA-N
MW299.42 g/mol
LogP5.78
Rot. Bonds2

About 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole

5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole (PubChem CID 10494397) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole.

Molecular Properties

Compound Name5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole
PubChem CID10494397
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC Name5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole
SMILESCC1=C(C)Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1
InChIInChI=1S/C22H21N/c1-15-13-19-20(14-16(15)2)22(18-11-7-4-8-12-18)23-21(19)17-9-5-3-6-10-17/h3-12,23H,13-14H2,1-2H3
InChIKeyGFJJQECNHHNDBI-UHFFFAOYSA-N
XLogP5.78
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole?
The IUPAC name of 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole (CID 10494397) is 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole.
What is the SMILES notation for 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole?
The canonical SMILES for 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole is CC1=C(C)Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1.
What is the InChIKey of 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole?
The InChIKey is GFJJQECNHHNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N/c1-15-13-19-20(14-16(15)2)22(18-11-7-4-8-12-18)23-21(19)17-9-5-3-6-10-17/h3-12,23H,13-14H2,1-2H3.
What are the key properties of 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole?
5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole has a molecular weight of 299.42 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole is sourced from PubChem (CID 10494397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).