4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione

C37H52N2O2S2 — CID 153316340

About 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione

4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 153316340) has the molecular formula C37H52N2O2S2 and a molecular weight of 620.97 g/mol. Its IUPAC name is 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

• Compound Name: 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
• PubChem CID: 153316340
• Molecular Formula: C37H52N2O2S2
• Molecular Weight: 620.97 g/mol
• Exact Mass: 620.35
• IUPAC Name: 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
• SMILES: CCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2c(-c3ccc(C)s3)cnc(-c3ccc(C)s3)c2C1=O
• InChI: InChI=1S/C37H52N2O2S2/c1-5-7-9-11-13-14-16-18-20-29(19-17-15-12-10-8-6-2)26-39-36(40)33-30(31-23-21-27(3)42-31)25-38-35(34(33)37(39)41)32-24-22-28(4)43-32/h21-25,29H,5-20,26H2,1-4H3
• InChIKey: QBMPCUAERJWWFV-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.97
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione?

The IUPAC name of 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione (CID 153316340) is 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione.

What is the SMILES notation for 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione?

The canonical SMILES for 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2c(-c3ccc(C)s3)cnc(-c3ccc(C)s3)c2C1=O.

What is the InChIKey of 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione?

The InChIKey is QBMPCUAERJWWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O2S2/c1-5-7-9-11-13-14-16-18-20-29(19-17-15-12-10-8-6-2)26-39-36(40)33-30(31-23-21-27(3)42-31)25-38-35(34(33)37(39)41)32-24-22-28(4)43-32/h21-25,29H,5-20,26H2,1-4H3.

What are the key properties of 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione?

4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 620.97 g/mol, XLogP of 11.65, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 153316340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).