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

C44H50I2O10 — CID 165015766

About 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-diiodo-3-methylfluoren-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-diiodo-3-methylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone (PubChem CID 165015766) has the molecular formula C44H50I2O10 and a molecular weight of 992.68 g/mol. Its IUPAC name is 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-diiodo-3-methylfluoren-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-diiodo-3-methylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone
• PubChem CID: 165015766
• Molecular Formula: C44H50I2O10
• Molecular Weight: 992.68 g/mol
• Exact Mass: 992.15
• IUPAC Name: 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-diiodo-3-methylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone
• SMILES: COCCOCCOCCOc1ccc(C2(c3ccc(COCCOCCOCCO)c(C(C)=O)c3)c3cc(I)ccc3-c3cc(C)c(I)cc32)cc1C(C)=O
• InChI: InChI=1S/C44H50I2O10/c1-29-23-39-36-9-8-35(45)26-40(36)44(41(39)27-42(29)46,33-6-5-32(37(24-33)30(2)48)28-55-20-19-53-16-15-51-12-11-47)34-7-10-43(38(25-34)31(3)49)56-22-21-54-18-17-52-14-13-50-4/h5-10,23-27,47H,11-22,28H2,1-4H3
• InChIKey: RTRXSCCCQKNEDJ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.68
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-diiodo-3-methylfluoren-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-diiodo-3-methylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone (CID 165015766) is 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-diiodo-3-methylfluoren-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-diiodo-3-methylfluoren-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-diiodo-3-methylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone is COCCOCCOCCOc1ccc(C2(c3ccc(COCCOCCOCCO)c(C(C)=O)c3)c3cc(I)ccc3-c3cc(C)c(I)cc32)cc1C(C)=O.

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

The InChIKey is RTRXSCCCQKNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50I2O10/c1-29-23-39-36-9-8-35(45)26-40(36)44(41(39)27-42(29)46,33-6-5-32(37(24-33)30(2)48)28-55-20-19-53-16-15-51-12-11-47)34-7-10-43(38(25-34)31(3)49)56-22-21-54-18-17-52-14-13-50-4/h5-10,23-27,47H,11-22,28H2,1-4H3.

What are the key properties of 1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-diiodo-3-methylfluoren-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-diiodo-3-methylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone has a molecular weight of 992.68 g/mol, XLogP of 7.57, 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-diiodo-3-methylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone is sourced from PubChem (CID 165015766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).