[4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone

C59H48Cl2O4 — CID 66810064

About [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone

[4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone (PubChem CID 66810064) has the molecular formula C59H48Cl2O4 and a molecular weight of 891.93 g/mol. Its IUPAC name is [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone
• PubChem CID: 66810064
• Molecular Formula: C59H48Cl2O4
• Molecular Weight: 891.93 g/mol
• Exact Mass: 890.29
• IUPAC Name: [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone
• SMILES: CCC(C)(Cl)c1ccc(C(=O)c2ccc(Oc3ccc(C4(c5ccc(OC(C)(CC)c6ccc(C(=O)c7ccc(Cl)cc7)cc6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C59H48Cl2O4/c1-5-57(3,61)43-23-15-39(16-24-43)56(63)42-21-33-48(34-22-42)64-49-35-27-45(28-36-49)59(53-13-9-7-11-51(53)52-12-8-10-14-54(52)59)46-29-37-50(38-30-46)65-58(4,6-2)44-25-17-40(18-26-44)55(62)41-19-31-47(60)32-20-41/h7-38H,5-6H2,1-4H3
• InChIKey: AXLSAWIXTZIBJL-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.93
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone?

The IUPAC name of [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone (CID 66810064) is [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone.

What is the SMILES notation for [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone?

The canonical SMILES for [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone is CCC(C)(Cl)c1ccc(C(=O)c2ccc(Oc3ccc(C4(c5ccc(OC(C)(CC)c6ccc(C(=O)c7ccc(Cl)cc7)cc6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone?

The InChIKey is AXLSAWIXTZIBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48Cl2O4/c1-5-57(3,61)43-23-15-39(16-24-43)56(63)42-21-33-48(34-22-42)64-49-35-27-45(28-36-49)59(53-13-9-7-11-51(53)52-12-8-10-14-54(52)59)46-29-37-50(38-30-46)65-58(4,6-2)44-25-17-40(18-26-44)55(62)41-19-31-47(60)32-20-41/h7-38H,5-6H2,1-4H3.

What are the key properties of [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone?

[4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone has a molecular weight of 891.93 g/mol, XLogP of 15.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]butan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone is sourced from PubChem (CID 66810064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).