2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione

C29H22N2O2 — CID 59800367

IUPAC2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1cc2ccccc2cc1C1=C2C(=O)N(C)C(c3cccc4ccccc34)=C2C(=O)N1C
InChIInChI=1S/C29H22N2O2/c1-17-15-19-10-4-5-11-20(19)16-23(17)27-25-24(28(32)31(27)3)26(30(2)29(25)33)22-14-8-12-18-9-6-7-13-21(18)22/h4-16H,1-3H3
InChIKeyHBOUBMRURHWMJM-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.37
Rot. Bonds2

About 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 59800367) has the molecular formula C29H22N2O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID59800367
Molecular FormulaC29H22N2O2
Molecular Weight430.51 g/mol
Exact Mass430.17
IUPAC Name2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1cc2ccccc2cc1C1=C2C(=O)N(C)C(c3cccc4ccccc34)=C2C(=O)N1C
InChIInChI=1S/C29H22N2O2/c1-17-15-19-10-4-5-11-20(19)16-23(17)27-25-24(28(32)31(27)3)26(30(2)29(25)33)22-14-8-12-18-9-6-7-13-21(18)22/h4-16H,1-3H3
InChIKeyHBOUBMRURHWMJM-UHFFFAOYSA-N
XLogP5.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 22648583
2,5-dimethyl-1-naphthalen-1-yl-4-(4-phenylnaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58273470
3-cyclohexyl-1,4-dimethyl-6-naphthalen-1-ylpyrrolo[3,2-b]pyrrole-2,5-dione
CID 71218869
9-[4-methyl-3-(3-methylnaphthalen-2-yl)phenyl]-10-(3-naphthalen-1-ylphenyl)anthracene
CID 144703383
1-(2-methyl-4-naphthalen-1-ylphenyl)naphthalene
CID 145377660
1,4-bis[2-methoxy-5-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]-5-methyl-2H-pyrrolo[3,4-c]pyrrole-3,6-dione
CID 71211540
6,7-dimethyl-3-naphthalen-1-ylnaphthalene-2-carbonitrile
CID 102235920
2,3-dimethyl-1-naphthalen-1-ylnaphthalene
CID 54572329
ethane;9-[3-methyl-4-(2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 142377542
2,3-dinaphthalen-1-ylcyclohexa-2,5-diene-1,4-dione
CID 22501380
1-(2-fluoro-3-methylphenyl)naphthalene
CID 90266560
2-hydroxy-5-methyl-6-naphthalen-1-ylcyclohepta-2,4,6-trien-1-one
CID 142475488

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 59800367) is 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione is Cc1cc2ccccc2cc1C1=C2C(=O)N(C)C(c3cccc4ccccc34)=C2C(=O)N1C.
What is the InChIKey of 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is HBOUBMRURHWMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O2/c1-17-15-19-10-4-5-11-20(19)16-23(17)27-25-24(28(32)31(27)3)26(30(2)29(25)33)22-14-8-12-18-9-6-7-13-21(18)22/h4-16H,1-3H3.
What are the key properties of 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 430.51 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3-methylnaphthalen-2-yl)-1-naphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 59800367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).