[4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

C75H72F2O7S — CID 58769590

About [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone

[4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (PubChem CID 58769590) has the molecular formula C75H72F2O7S and a molecular weight of 1155.46 g/mol. Its IUPAC name is [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-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-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
• PubChem CID: 58769590
• Molecular Formula: C75H72F2O7S
• Molecular Weight: 1155.46 g/mol
• Exact Mass: 1154.50
• IUPAC Name: [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-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(Oc4ccc5cc(CCC6CC7CCC6C7)cc(S(=O)(O)(O)CC6CC7CCC6C7)c5c4)c(CCC4CC5CCC4C5)c3)c2)cc1
• InChI: InChI=1S/C75H72F2O7S/c76-65-26-19-53(20-27-65)73(78)51-13-9-49(10-14-51)60-24-31-68(50-11-15-52(16-12-50)74(79)54-21-28-66(77)29-22-54)70(42-60)75(80)63-25-32-71(62(41-63)18-17-58-36-46-2-6-57(58)35-46)84-67-30-23-61-38-48(4-7-56-34-45-1-5-55(56)33-45)40-72(69(61)43-67)85(81,82,83)44-64-39-47-3-8-59(64)37-47/h9-16,19-32,38,40-43,45-47,55-59,64H,1-8,17-18,33-37,39,44H2,(H2,81,82,83)
• InChIKey: BDJFZYWNXGBWQP-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.46
LogP ≤ 5	18.24
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-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-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-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone (CID 58769590) is [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-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-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-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-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-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(Oc4ccc5cc(CCC6CC7CCC6C7)cc(S(=O)(O)(O)CC6CC7CCC6C7)c5c4)c(CCC4CC5CCC4C5)c3)c2)cc1.

What is the InChIKey of [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

The InChIKey is BDJFZYWNXGBWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H72F2O7S/c76-65-26-19-53(20-27-65)73(78)51-13-9-49(10-14-51)60-24-31-68(50-11-15-52(16-12-50)74(79)54-21-28-66(77)29-22-54)70(42-60)75(80)63-25-32-71(62(41-63)18-17-58-36-46-2-6-57(58)35-46)84-67-30-23-61-38-48(4-7-56-34-45-1-5-55(56)33-45)40-72(69(61)43-67)85(81,82,83)44-64-39-47-3-8-59(64)37-47/h9-16,19-32,38,40-43,45-47,55-59,64H,1-8,17-18,33-37,39,44H2,(H2,81,82,83).

What are the key properties of [4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone?

[4-[3-[3-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 1155.46 g/mol, XLogP of 18.24, 19 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-[6-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-8-(2-bicyclo[2.2.1]heptanylmethyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 58769590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).