2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione

C37H27N3O2 — CID 162640324

About 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione

2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 162640324) has the molecular formula C37H27N3O2 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 162640324
• Molecular Formula: C37H27N3O2
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.21
• IUPAC Name: 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CCCCN1C(=O)c2cccc3c(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)cc4)ccc(c23)C1=O
• InChI: InChI=1S/C37H27N3O2/c1-2-3-21-40-36(41)30-14-8-13-27-24(19-20-31(32(27)30)37(40)42)22-15-17-23(18-16-22)35-38-33-28-11-6-4-9-25(28)26-10-5-7-12-29(26)34(33)39-35/h4-20H,2-3,21H2,1H3,(H,38,39)
• InChIKey: MBZFTLZZYOUWNU-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 162640324) is 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)cc4)ccc(c23)C1=O.

What is the InChIKey of 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is MBZFTLZZYOUWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3O2/c1-2-3-21-40-36(41)30-14-8-13-27-24(19-20-31(32(27)30)37(40)42)22-15-17-23(18-16-22)35-38-33-28-11-6-4-9-25(28)26-10-5-7-12-29(26)34(33)39-35/h4-20H,2-3,21H2,1H3,(H,38,39).

What are the key properties of 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 545.64 g/mol, XLogP of 8.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 162640324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).