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

C50H50F2N2O8S2 — CID 58769550

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

2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (PubChem CID 58769550) has the molecular formula C50H50F2N2O8S2 and a molecular weight of 909.09 g/mol. Its IUPAC name is 2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• PubChem CID: 58769550
• Molecular Formula: C50H50F2N2O8S2
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.30
• IUPAC Name: 2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile
• SMILES: CC(C)(C)Cc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)C(C)(C)C)cc(S(=O)(O)(O)C(C)(C)C)c2c1
• InChI: InChI=1S/C50H50F2N2O8S2/c1-48(2,3)27-33-22-32(47(55)40-24-31(36-12-10-14-43(51)41(36)28-53)17-20-38(40)37-13-11-15-44(52)42(37)29-54)18-21-45(33)62-34-19-16-30-23-35(63(56,57,58)49(4,5)6)26-46(39(30)25-34)64(59,60,61)50(7,8)9/h10-26H,27H2,1-9H3,(H2,56,57,58)(H2,59,60,61)
• InChIKey: IUQBQYZTDNEXDI-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 188.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	12.65
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(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile?

The IUPAC name of 2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile (CID 58769550) is 2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile.

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

The canonical SMILES for 2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is CC(C)(C)Cc1cc(C(=O)c2cc(-c3cccc(F)c3C#N)ccc2-c2cccc(F)c2C#N)ccc1Oc1ccc2cc(S(=O)(O)(O)C(C)(C)C)cc(S(=O)(O)(O)C(C)(C)C)c2c1.

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

The InChIKey is IUQBQYZTDNEXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F2N2O8S2/c1-48(2,3)27-33-22-32(47(55)40-24-31(36-12-10-14-43(51)41(36)28-53)17-20-38(40)37-13-11-15-44(52)42(37)29-54)18-21-45(33)62-34-19-16-30-23-35(63(56,57,58)49(4,5)6)26-46(39(30)25-34)64(59,60,61)50(7,8)9/h10-26H,27H2,1-9H3,(H2,56,57,58)(H2,59,60,61).

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

2-[3-[4-[6,8-bis(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile has a molecular weight of 909.09 g/mol, XLogP of 12.65, 9 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(tert-butyl-dihydroxy-oxo-λ6-sulfanyl)naphthalen-2-yl]oxy-3-(2,2-dimethylpropyl)benzoyl]-4-(2-cyano-3-fluorophenyl)phenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 58769550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).