1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C46H36N2O2 — CID 59981498

IUPAC1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESO=C1C2=C(c3cccc4ccccc34)N(C3CCCc4ccccc43)C(=O)C2=C(c2cccc3ccccc23)N1C1CCCc2ccccc21
InChIInChI=1S/C46H36N2O2/c49-45-41-42(44(38-26-10-18-30-14-2-6-22-34(30)38)48(45)40-28-12-20-32-16-4-8-24-36(32)40)46(50)47(39-27-11-19-31-15-3-7-23-35(31)39)43(41)37-25-9-17-29-13-1-5-21-33(29)37/h1-10,13-18,21-26,39-40H,11-12,19-20,27-28H2
InChIKeyQIFSNKVRDRQSNY-UHFFFAOYSA-N
MW648.81 g/mol
LogP9.95
Rot. Bonds4

About 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 59981498) has the molecular formula C46H36N2O2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID59981498
Molecular FormulaC46H36N2O2
Molecular Weight648.81 g/mol
Exact Mass648.28
IUPAC Name1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESO=C1C2=C(c3cccc4ccccc34)N(C3CCCc4ccccc43)C(=O)C2=C(c2cccc3ccccc23)N1C1CCCc2ccccc21
InChIInChI=1S/C46H36N2O2/c49-45-41-42(44(38-26-10-18-30-14-2-6-22-34(30)38)48(45)40-28-12-20-32-16-4-8-24-36(32)40)46(50)47(39-27-11-19-31-15-3-7-23-35(31)39)43(41)37-25-9-17-29-13-1-5-21-33(29)37/h1-10,13-18,21-26,39-40H,11-12,19-20,27-28H2
InChIKeyQIFSNKVRDRQSNY-UHFFFAOYSA-N
XLogP9.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 59.95
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

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2,5-dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
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Frequently Asked Questions

What is the IUPAC name of 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 59981498) is 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is O=C1C2=C(c3cccc4ccccc34)N(C3CCCc4ccccc43)C(=O)C2=C(c2cccc3ccccc23)N1C1CCCc2ccccc21.
What is the InChIKey of 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is QIFSNKVRDRQSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O2/c49-45-41-42(44(38-26-10-18-30-14-2-6-22-34(30)38)48(45)40-28-12-20-32-16-4-8-24-36(32)40)46(50)47(39-27-11-19-31-15-3-7-23-35(31)39)43(41)37-25-9-17-29-13-1-5-21-33(29)37/h1-10,13-18,21-26,39-40H,11-12,19-20,27-28H2.
What are the key properties of 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 648.81 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinaphthalen-1-yl-2,5-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 59981498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).