bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate

C47H40F2N2O8S2 — CID 58769558

IUPACbis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc(S(=O)(=O)OCC(C)(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5cccc(F)c5C#N)ccc4-c4cccc(F)c4C#N)cc3)ccc2c1
InChIInChI=1S/C47H40F2N2O8S2/c1-46(2,3)27-57-60(53,54)34-21-30-15-19-33(23-38(30)44(24-34)61(55,56)58-28-47(4,5)6)59-32-17-13-29(14-18-32)45(52)39-22-31(35-9-7-11-42(48)40(35)25-50)16-20-37(39)36-10-8-12-43(49)41(36)26-51/h7-24H,27-28H2,1-6H3
InChIKeyLBLUCCJXPZRJPF-UHFFFAOYSA-N
MW862.97 g/mol
LogP10.72
Rot. Bonds12

About bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate

bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate (PubChem CID 58769558) has the molecular formula C47H40F2N2O8S2 and a molecular weight of 862.97 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate
PubChem CID58769558
Molecular FormulaC47H40F2N2O8S2
Molecular Weight862.97 g/mol
Exact Mass862.22
IUPAC Namebis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate
SMILESCC(C)(C)COS(=O)(=O)c1cc(S(=O)(=O)OCC(C)(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5cccc(F)c5C#N)ccc4-c4cccc(F)c4C#N)cc3)ccc2c1
InChIInChI=1S/C47H40F2N2O8S2/c1-46(2,3)27-57-60(53,54)34-21-30-15-19-33(23-38(30)44(24-34)61(55,56)58-28-47(4,5)6)59-32-17-13-29(14-18-32)45(52)39-22-31(35-9-7-11-42(48)40(35)25-50)16-20-37(39)36-10-8-12-43(49)41(36)26-51/h7-24H,27-28H2,1-6H3
InChIKeyLBLUCCJXPZRJPF-UHFFFAOYSA-N
XLogP10.72
TPSA160.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.97
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate?
The IUPAC name of bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate (CID 58769558) is bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate?
The canonical SMILES for bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate is CC(C)(C)COS(=O)(=O)c1cc(S(=O)(=O)OCC(C)(C)C)c2cc(Oc3ccc(C(=O)c4cc(-c5cccc(F)c5C#N)ccc4-c4cccc(F)c4C#N)cc3)ccc2c1.
What is the InChIKey of bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate?
The InChIKey is LBLUCCJXPZRJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F2N2O8S2/c1-46(2,3)27-57-60(53,54)34-21-30-15-19-33(23-38(30)44(24-34)61(55,56)58-28-47(4,5)6)59-32-17-13-29(14-18-32)45(52)39-22-31(35-9-7-11-42(48)40(35)25-50)16-20-37(39)36-10-8-12-43(49)41(36)26-51/h7-24H,27-28H2,1-6H3.
What are the key properties of bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate?
bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate has a molecular weight of 862.97 g/mol, XLogP of 10.72, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate is sourced from PubChem (CID 58769558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).