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

C58H46Cl2O4 — CID 70667608

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

[4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]propan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone (PubChem CID 70667608) has the molecular formula C58H46Cl2O4 and a molecular weight of 877.91 g/mol. Its IUPAC name is [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]propan-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]propan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone
• PubChem CID: 70667608
• Molecular Formula: C58H46Cl2O4
• Molecular Weight: 877.91 g/mol
• Exact Mass: 876.28
• IUPAC Name: [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]propan-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)(C)c6ccc(C(=O)c7ccc(Cl)cc7)cc6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C58H46Cl2O4/c1-5-57(4,60)43-24-16-39(17-25-43)55(62)41-20-32-47(33-21-41)63-48-34-26-44(27-35-48)58(52-12-8-6-10-50(52)51-11-7-9-13-53(51)58)45-28-36-49(37-29-45)64-56(2,3)42-22-14-38(15-23-42)54(61)40-18-30-46(59)31-19-40/h6-37H,5H2,1-4H3
• InChIKey: BCBOAMJFCTVIPJ-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.91
LogP ≤ 5	15.14
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]propan-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]propan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone (CID 70667608) is [4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]propan-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]propan-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]propan-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)(C)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]propan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone?

The InChIKey is BCBOAMJFCTVIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46Cl2O4/c1-5-57(4,60)43-24-16-39(17-25-43)55(62)41-20-32-47(33-21-41)63-48-34-26-44(27-35-48)58(52-12-8-6-10-50(52)51-11-7-9-13-53(51)58)45-28-36-49(37-29-45)64-56(2,3)42-22-14-38(15-23-42)54(61)40-18-30-46(59)31-19-40/h6-37H,5H2,1-4H3.

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

[4-[4-[9-[4-[2-[4-(4-chlorobenzoyl)phenyl]propan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone has a molecular weight of 877.91 g/mol, XLogP of 15.14, 13 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]propan-2-yloxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-[4-(2-chlorobutan-2-yl)phenyl]methanone is sourced from PubChem (CID 70667608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).