12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

C23H20BrN3O — CID 140930926

About 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (PubChem CID 140930926) has the molecular formula C23H20BrN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

• Compound Name: 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
• PubChem CID: 140930926
• Molecular Formula: C23H20BrN3O
• Molecular Weight: 434.34 g/mol
• Exact Mass: 433.08
• IUPAC Name: 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(Br)nc1
• InChI: InChI=1S/C23H20BrN3O/c1-23(2)10-17-22(18(28)11-23)20(13-5-8-19(24)26-12-13)21-14-4-3-9-25-15(14)6-7-16(21)27-17/h3-9,12,20,27H,10-11H2,1-2H3
• InChIKey: PELJKMVPZMMFNX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.34
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

The IUPAC name of 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (CID 140930926) is 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

What is the SMILES notation for 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

The canonical SMILES for 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1C2c1ccc(Br)nc1.

What is the InChIKey of 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

The InChIKey is PELJKMVPZMMFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O/c1-23(2)10-17-22(18(28)11-23)20(13-5-8-19(24)26-12-13)21-14-4-3-9-25-15(14)6-7-16(21)27-17/h3-9,12,20,27H,10-11H2,1-2H3.

What are the key properties of 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?

12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one has a molecular weight of 434.34 g/mol, XLogP of 5.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 140930926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).