2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone

C39H30Br2O7 — CID 131972122

About 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone

2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone (PubChem CID 131972122) has the molecular formula C39H30Br2O7 and a molecular weight of 770.47 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone
• PubChem CID: 131972122
• Molecular Formula: C39H30Br2O7
• Molecular Weight: 770.47 g/mol
• Exact Mass: 768.04
• IUPAC Name: 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone
• SMILES: Cc1cc2c(O)c(-c3c(C)cc4c(C(=O)Cc5cccc(Br)c5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)Cc2cccc(Br)c2)c1O
• InChI: InChI=1S/C39H30Br2O7/c1-18-10-25-27(12-20(3)36(45)34(25)29(42)15-21-6-4-8-23(40)13-21)37(46)32(18)33-19(2)11-26-28(38(33)47)17-31(44)39(48)35(26)30(43)16-22-7-5-9-24(41)14-22/h4-14,17,44-48H,15-16H2,1-3H3
• InChIKey: CBGLEPSNBVPUKN-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 135.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.47
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone?

The IUPAC name of 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone (CID 131972122) is 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone.

What is the SMILES notation for 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone?

The canonical SMILES for 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone is Cc1cc2c(O)c(-c3c(C)cc4c(C(=O)Cc5cccc(Br)c5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)Cc2cccc(Br)c2)c1O.

What is the InChIKey of 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone?

The InChIKey is CBGLEPSNBVPUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Br2O7/c1-18-10-25-27(12-20(3)36(45)34(25)29(42)15-21-6-4-8-23(40)13-21)37(46)32(18)33-19(2)11-26-28(38(33)47)17-31(44)39(48)35(26)30(43)16-22-7-5-9-24(41)14-22/h4-14,17,44-48H,15-16H2,1-3H3.

What are the key properties of 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone?

2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone has a molecular weight of 770.47 g/mol, XLogP of 9.49, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-1-[6-[5-[2-(3-bromophenyl)acetyl]-1,6-dihydroxy-3,7-dimethylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalen-1-yl]ethanone is sourced from PubChem (CID 131972122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).