6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid

C66H44F6O12S2 — CID 59165226

IUPAC6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C66H44F6O12S2/c1-39-3-6-42(7-4-39)61(73)44-13-23-51(24-14-44)82-54-29-19-49(20-30-54)64(65(67,68)69,66(70,71)72)50-21-31-55(32-22-50)83-52-25-15-45(16-26-52)62(74)43-11-9-41(10-12-43)47-8-5-40(2)59(37-47)63(75)46-17-27-53(28-18-46)84-56-33-34-58-48(35-56)36-57(85(76,77)78)38-60(58)86(79,80)81/h3-38H,1-2H3,(H,76,77,78)(H,79,80,81)
InChIKeyNMFGYDDTDULEMD-UHFFFAOYSA-N
MW1207.19 g/mol
LogP16.10
Rot. Bonds17

About 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid

6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid (PubChem CID 59165226) has the molecular formula C66H44F6O12S2 and a molecular weight of 1207.19 g/mol. Its IUPAC name is 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid
PubChem CID59165226
Molecular FormulaC66H44F6O12S2
Molecular Weight1207.19 g/mol
Exact Mass1206.22
IUPAC Name6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C66H44F6O12S2/c1-39-3-6-42(7-4-39)61(73)44-13-23-51(24-14-44)82-54-29-19-49(20-30-54)64(65(67,68)69,66(70,71)72)50-21-31-55(32-22-50)83-52-25-15-45(16-26-52)62(74)43-11-9-41(10-12-43)47-8-5-40(2)59(37-47)63(75)46-17-27-53(28-18-46)84-56-33-34-58-48(35-56)36-57(85(76,77)78)38-60(58)86(79,80)81/h3-38H,1-2H3,(H,76,77,78)(H,79,80,81)
InChIKeyNMFGYDDTDULEMD-UHFFFAOYSA-N
XLogP16.10
TPSA187.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.19
LogP ≤ 516.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid (CID 59165226) is 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid?
The InChIKey is NMFGYDDTDULEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44F6O12S2/c1-39-3-6-42(7-4-39)61(73)44-13-23-51(24-14-44)82-54-29-19-49(20-30-54)64(65(67,68)69,66(70,71)72)50-21-31-55(32-22-50)83-52-25-15-45(16-26-52)62(74)43-11-9-41(10-12-43)47-8-5-40(2)59(37-47)63(75)46-17-27-53(28-18-46)84-56-33-34-58-48(35-56)36-57(85(76,77)78)38-60(58)86(79,80)81/h3-38H,1-2H3,(H,76,77,78)(H,79,80,81).
What are the key properties of 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid?
6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid has a molecular weight of 1207.19 g/mol, XLogP of 16.10, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 59165226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).