[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-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C172H156F6O21S3 — CID 157097140

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-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 157097140) has the molecular formula C172H156F6O21S3 and a molecular weight of 2769.31 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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 157097140
• Molecular Formula: C172H156F6O21S3
• Molecular Weight: 2769.31 g/mol
• Exact Mass: 2767.02
• 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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• SMILES: CC(C)(C)CCc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)CC(C)(C)C)cc1.CC(C)(C)Cc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)C(C)(C)C)cc1.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.C56H52F2O7S.C54H48F2O7S/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;1-55(2,3)32-31-43-33-44(20-30-51(43)65-47-25-27-48(28-26-47)66(62,63,64)35-56(4,5)6)54(61)50-34-42(36-7-11-38(12-8-36)52(59)40-15-21-45(57)22-16-40)19-29-49(50)37-9-13-39(14-10-37)53(60)41-17-23-46(58)24-18-41;1-53(2,3)33-42-31-41(20-30-49(42)63-45-25-27-46(28-26-45)64(60,61,62)54(4,5)6)52(59)48-32-40(34-7-11-36(12-8-34)50(57)38-15-21-43(55)22-16-38)19-29-47(48)35-9-13-37(14-10-35)51(58)39-17-23-44(56)24-18-39/h5-12,15-30,35-36,38-39,46-48,52H,1-4,13-14,31-34,37H2,(H2,68,69,70);7-30,33-34H,31-32,35H2,1-6H3,(H2,62,63,64);7-32H,33H2,1-6H3,(H2,60,61,62)
• InChIKey: AFIOCOHCPGJDCY-UHFFFAOYSA-N
• XLogP: 41.94
• TPSA: 353.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.31
LogP ≤ 5	41.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 157097140) 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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is CC(C)(C)CCc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)CC(C)(C)C)cc1.CC(C)(C)Cc1cc(C(=O)c2cc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1Oc1ccc(S(=O)(O)(O)C(C)(C)C)cc1.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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The InChIKey is AFIOCOHCPGJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56F2O7S.C56H52F2O7S.C54H48F2O7S/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;1-55(2,3)32-31-43-33-44(20-30-51(43)65-47-25-27-48(28-26-47)66(62,63,64)35-56(4,5)6)54(61)50-34-42(36-7-11-38(12-8-36)52(59)40-15-21-45(57)22-16-40)19-29-49(50)37-9-13-39(14-10-37)53(60)41-17-23-46(58)24-18-41;1-53(2,3)33-42-31-41(20-30-49(42)63-45-25-27-46(28-26-45)64(60,61,62)54(4,5)6)52(59)48-32-40(34-7-11-36(12-8-34)50(57)38-15-21-43(55)22-16-38)19-29-47(48)35-9-13-37(14-10-35)51(58)39-17-23-44(56)24-18-39/h5-12,15-30,35-36,38-39,46-48,52H,1-4,13-14,31-34,37H2,(H2,68,69,70);7-30,33-34H,31-32,35H2,1-6H3,(H2,62,63,64);7-32H,33H2,1-6H3,(H2,60,61,62).

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-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 2769.31 g/mol, XLogP of 41.94, 42 rotatable bonds, 6 hydrogen bond donors, and 15 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;[4-[3-[4-[4-(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]-3-(2,2-dimethylpropyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone;[4-[3-[3-(3,3-dimethylbutyl)-4-[4-(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)phenoxy]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 157097140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).