2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione

C30H18N4O2 — CID 58524152

IUPAC2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc2nc(-c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C30H18N4O2/c1-31-22-15-16-25-26(17-22)33-27(20-7-3-2-4-8-20)28(32-25)21-13-11-19(12-14-21)18-34-29(35)23-9-5-6-10-24(23)30(34)36/h2-17H,18H2
InChIKeyXRPSNGIIYSRFSQ-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.31
Rot. Bonds4

About 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione

2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 58524152) has the molecular formula C30H18N4O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione
PubChem CID58524152
Molecular FormulaC30H18N4O2
Molecular Weight466.50 g/mol
Exact Mass466.14
IUPAC Name2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc2nc(-c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C30H18N4O2/c1-31-22-15-16-25-26(17-22)33-27(20-7-3-2-4-8-20)28(32-25)21-13-11-19(12-14-21)18-34-29(35)23-9-5-6-10-24(23)30(34)36/h2-17H,18H2
InChIKeyXRPSNGIIYSRFSQ-UHFFFAOYSA-N
XLogP6.31
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione (CID 58524152) is 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione is [C-]#[N+]c1ccc2nc(-c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is XRPSNGIIYSRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4O2/c1-31-22-15-16-25-26(17-22)33-27(20-7-3-2-4-8-20)28(32-25)21-13-11-19(12-14-21)18-34-29(35)23-9-5-6-10-24(23)30(34)36/h2-17H,18H2.
What are the key properties of 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 466.50 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58524152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).