2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

C53H56F2N2O8S2 — CID 58769583

About 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile

2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769583) has the molecular formula C53H56F2N2O8S2 and a molecular weight of 951.17 g/mol. Its IUPAC name is 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769583
• Molecular Formula: C53H56F2N2O8S2
• Molecular Weight: 951.17 g/mol
• Exact Mass: 950.34
• IUPAC Name: 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• SMILES: CC(C)(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)CC(C)(C)C)cc(S(=O)(O)(O)CC(C)(C)C)c2c1
• InChI: InChI=1S/C53H56F2N2O8S2/c1-51(2,3)23-22-35-24-36(50(58)43-26-34(39-12-10-14-46(54)44(39)29-56)17-20-41(43)40-13-11-15-47(55)45(40)30-57)18-21-48(35)65-37-19-16-33-25-38(66(59,60,61)31-52(4,5)6)28-49(42(33)27-37)67(62,63,64)32-53(7,8)9/h10-21,24-28H,22-23,31-32H2,1-9H3,(H2,59,60,61)(H2,62,63,64)
• InChIKey: NSSXNVWRJSOGQU-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 188.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.17
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769583) is 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The canonical SMILES for 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is CC(C)(C)CCc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)CC(C)(C)C)cc(S(=O)(O)(O)CC(C)(C)C)c2c1.

What is the InChIKey of 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The InChIKey is NSSXNVWRJSOGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2N2O8S2/c1-51(2,3)23-22-35-24-36(50(58)43-26-34(39-12-10-14-46(54)44(39)29-56)17-20-41(43)40-13-11-15-47(55)45(40)30-57)18-21-48(35)65-37-19-16-33-25-38(66(59,60,61)31-52(4,5)6)28-49(42(33)27-37)67(62,63,64)32-53(7,8)9/h10-21,24-28H,22-23,31-32H2,1-9H3,(H2,59,60,61)(H2,62,63,64).

What are the key properties of 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 951.17 g/mol, XLogP of 13.54, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6,8-bis(2,2-dimethylpropyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(3,3-dimethylbutyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).