[4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C62H56F2O7S — CID 58769546

About [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769546) has the molecular formula C62H56F2O7S and a molecular weight of 983.19 g/mol. Its IUPAC name is [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769546
• Molecular Formula: C62H56F2O7S
• Molecular Weight: 983.19 g/mol
• Exact Mass: 982.37
• IUPAC Name: [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: O=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(Oc4ccc(S(=O)(O)(O)CC5CC6CCC5C6)cc4)c(CCC4CC5CCC4C5)c3)c2)cc1
• InChI: InChI=1S/C62H56F2O7S/c63-53-21-15-44(16-22-53)60(65)42-9-5-40(6-10-42)49-19-29-57(41-7-11-43(12-8-41)61(66)45-17-23-54(64)24-18-45)58(36-49)62(67)51-20-30-59(50(35-51)14-13-47-32-38-1-3-46(47)31-38)71-55-25-27-56(28-26-55)72(68,69,70)37-52-34-39-2-4-48(52)33-39/h5-12,15-30,35-36,38-39,46-48,52H,1-4,13-14,31-34,37H2,(H2,68,69,70)
• InChIKey: STXOFINDPDMVBY-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.19
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The IUPAC name of [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769546) is [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The canonical SMILES for [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(C(=O)c3ccc(Oc4ccc(S(=O)(O)(O)CC5CC6CCC5C6)cc4)c(CCC4CC5CCC4C5)c3)c2)cc1.

What is the InChIKey of [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The InChIKey is STXOFINDPDMVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56F2O7S/c63-53-21-15-44(16-22-53)60(65)42-9-5-40(6-10-42)49-19-29-57(41-7-11-43(12-8-41)61(66)45-17-23-54(64)24-18-45)58(36-49)62(67)51-20-30-59(50(35-51)14-13-47-32-38-1-3-46(47)31-38)71-55-25-27-56(28-26-55)72(68,69,70)37-52-34-39-2-4-48(52)33-39/h5-12,15-30,35-36,38-39,46-48,52H,1-4,13-14,31-34,37H2,(H2,68,69,70).

What are the key properties of [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

[4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 983.19 g/mol, XLogP of 14.71, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[4-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).