[4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C66H66F2O7S — CID 58769591

About [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769591) has the molecular formula C66H66F2O7S and a molecular weight of 1041.31 g/mol. Its IUPAC name is [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769591
• Molecular Formula: C66H66F2O7S
• Molecular Weight: 1041.31 g/mol
• Exact Mass: 1040.45
• IUPAC Name: [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CC(C)(C)CCc1cc(S(=O)(O)(O)CC(C)(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCC(C)(C)C)ccc2c1
• InChI: InChI=1S/C66H66F2O7S/c1-64(2,3)34-32-42-36-50-22-29-55(40-57(50)60(37-42)76(72,73,74)41-66(7,8)9)75-59-31-24-52(38-51(59)33-35-65(4,5)6)63(71)58-39-49(43-10-14-45(15-11-43)61(69)47-18-25-53(67)26-19-47)23-30-56(58)44-12-16-46(17-13-44)62(70)48-20-27-54(68)28-21-48/h10-31,36-40H,32-35,41H2,1-9H3,(H2,72,73,74)
• InChIKey: ZAWSOUBQJGALJU-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.31
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769591) is [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The canonical SMILES for [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CC(C)(C)CCc1cc(S(=O)(O)(O)CC(C)(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5ccc(C(=O)c6ccc(F)cc6)cc5)ccc4-c4ccc(C(=O)c5ccc(F)cc5)cc4)cc3CCC(C)(C)C)ccc2c1.

What is the InChIKey of [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The InChIKey is ZAWSOUBQJGALJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66F2O7S/c1-64(2,3)34-32-42-36-50-22-29-55(40-57(50)60(37-42)76(72,73,74)41-66(7,8)9)75-59-31-24-52(38-51(59)33-35-65(4,5)6)63(71)58-39-49(43-10-14-45(15-11-43)61(69)47-18-25-53(67)26-19-47)23-30-56(58)44-12-16-46(17-13-44)62(70)48-20-27-54(68)28-21-48/h10-31,36-40H,32-35,41H2,1-9H3,(H2,72,73,74).

What are the key properties of [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

[4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 1041.31 g/mol, XLogP of 17.07, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-(3,3-dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).