1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone

C45H52Br2O10 — CID 165057802

About 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone

1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone (PubChem CID 165057802) has the molecular formula C45H52Br2O10 and a molecular weight of 912.71 g/mol. Its IUPAC name is 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone
• PubChem CID: 165057802
• Molecular Formula: C45H52Br2O10
• Molecular Weight: 912.71 g/mol
• Exact Mass: 910.19
• IUPAC Name: 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone
• SMILES: COCCOCCOCCOc1ccc(C2(c3ccc(COCCOCCOCCO)c(C(C)=O)c3)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)cc1C(C)=O
• InChI: InChI=1S/C45H52Br2O10/c1-29-22-38-39-23-30(2)43(47)27-41(39)45(40(38)26-42(29)46,34-7-6-33(36(24-34)31(3)49)28-56-19-18-54-15-14-52-11-10-48)35-8-9-44(37(25-35)32(4)50)57-21-20-55-17-16-53-13-12-51-5/h6-9,22-27,48H,10-21,28H2,1-5H3
• InChIKey: SUTTVGXDVDNFTG-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.71
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone?

The IUPAC name of 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone (CID 165057802) is 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone.

What is the SMILES notation for 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone?

The canonical SMILES for 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone is COCCOCCOCCOc1ccc(C2(c3ccc(COCCOCCOCCO)c(C(C)=O)c3)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)cc1C(C)=O.

What is the InChIKey of 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone?

The InChIKey is SUTTVGXDVDNFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52Br2O10/c1-29-22-38-39-23-30(2)43(47)27-41(39)45(40(38)26-42(29)46,34-7-6-33(36(24-34)31(3)49)28-56-19-18-54-15-14-52-11-10-48)35-8-9-44(37(25-35)32(4)50)57-21-20-55-17-16-53-13-12-51-5/h6-9,22-27,48H,10-21,28H2,1-5H3.

What are the key properties of 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone?

1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone has a molecular weight of 912.71 g/mol, XLogP of 8.20, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone is sourced from PubChem (CID 165057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).