4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione

C49H39NO2 — CID 126542787

IUPAC4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2cccc(-c3ccc(-c4cccc(-c5ccc(C)cc5)c4-c4ccc(C)cc4)c4c3C(=O)N(C)C4=O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C49H39NO2/c1-30-12-20-34(21-13-30)38-8-6-10-40(44(38)36-24-16-32(3)17-25-36)42-28-29-43(47-46(42)48(51)50(5)49(47)52)41-11-7-9-39(35-22-14-31(2)15-23-35)45(41)37-26-18-33(4)19-27-37/h6-29H,1-5H3
InChIKeyYICMGIRJJSYFIM-UHFFFAOYSA-N
MW673.86 g/mol
LogP12.15
Rot. Bonds6

About 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione

4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione (PubChem CID 126542787) has the molecular formula C49H39NO2 and a molecular weight of 673.86 g/mol. Its IUPAC name is 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione
PubChem CID126542787
Molecular FormulaC49H39NO2
Molecular Weight673.86 g/mol
Exact Mass673.30
IUPAC Name4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2cccc(-c3ccc(-c4cccc(-c5ccc(C)cc5)c4-c4ccc(C)cc4)c4c3C(=O)N(C)C4=O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C49H39NO2/c1-30-12-20-34(21-13-30)38-8-6-10-40(44(38)36-24-16-32(3)17-25-36)42-28-29-43(47-46(42)48(51)50(5)49(47)52)41-11-7-9-39(35-22-14-31(2)15-23-35)45(41)37-26-18-33(4)19-27-37/h6-29H,1-5H3
InChIKeyYICMGIRJJSYFIM-UHFFFAOYSA-N
XLogP12.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-methylphenyl)phenol
CID 175749747
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one
CID 154309028
2-methyl-4,5-bis(4-methylphenyl)fluoren-9-one
CID 70667661
[2,3-bis(4-methylphenyl)phenyl]methanol
CID 67427826
2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 973288
3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine
CID 126542800
1-methyl-2-(2-methylphenyl)-3-(4-methylphenyl)benzene
CID 144785199
1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene
CID 70446791
2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
CID 90008525
2-methyl-1-[2-methyl-3-(4-methylphenyl)phenyl]-3-(4-methylphenyl)benzene
CID 157107498
1,2-bis(4-methylphenyl)-3-propylbenzene
CID 173306063

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione?
The IUPAC name of 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione (CID 126542787) is 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione is Cc1ccc(-c2cccc(-c3ccc(-c4cccc(-c5ccc(C)cc5)c4-c4ccc(C)cc4)c4c3C(=O)N(C)C4=O)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione?
The InChIKey is YICMGIRJJSYFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39NO2/c1-30-12-20-34(21-13-30)38-8-6-10-40(44(38)36-24-16-32(3)17-25-36)42-28-29-43(47-46(42)48(51)50(5)49(47)52)41-11-7-9-39(35-22-14-31(2)15-23-35)45(41)37-26-18-33(4)19-27-37/h6-29H,1-5H3.
What are the key properties of 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione?
4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione has a molecular weight of 673.86 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 126542787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).