5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C25H21Br2NO2 — CID 2844473

About 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2844473) has the molecular formula C25H21Br2NO2 and a molecular weight of 527.26 g/mol. Its IUPAC name is 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

• Compound Name: 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
• PubChem CID: 2844473
• Molecular Formula: C25H21Br2NO2
• Molecular Weight: 527.26 g/mol
• Exact Mass: 524.99
• IUPAC Name: 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
• SMILES: CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C25H21Br2NO2/c1-25(2)11-17-21-15-6-4-3-5-13(15)7-8-19(21)28-23(22(17)20(29)12-25)16-9-14(26)10-18(27)24(16)30/h3-10,23,28,30H,11-12H2,1-2H3
• InChIKey: ZIFBUANJTJPCQJ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.26
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

The IUPAC name of 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2844473) is 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

What is the SMILES notation for 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

The canonical SMILES for 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc(Br)cc(Br)c1O.

What is the InChIKey of 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

The InChIKey is ZIFBUANJTJPCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2NO2/c1-25(2)11-17-21-15-6-4-3-5-13(15)7-8-19(21)28-23(22(17)20(29)12-25)16-9-14(26)10-18(27)24(16)30/h3-10,23,28,30H,11-12H2,1-2H3.

What are the key properties of 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 527.26 g/mol, XLogP of 7.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2844473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).