tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine

C80H120F3I2N9O6S — CID 159110635

IUPACtris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine
SMILESC.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(S(=O)(=O)O)cc1.II
InChIInChI=1S/3C24H36FN3O.C7H8O3S.CH4.I2/c3*1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-6-2-4-7(5-3-6)11(8,9)10;;1-2/h3*13-14,17-18H,5-12,15-16H2,1-4H3;2-5H,1H3,(H,8,9,10);1H4;
InChIKeyZQPXHDMLVHEOCX-UHFFFAOYSA-N
MW1646.77 g/mol
LogP21.52
Rot. Bonds37

About tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine

tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine (PubChem CID 159110635) has the molecular formula C80H120F3I2N9O6S and a molecular weight of 1646.77 g/mol. Its IUPAC name is tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine.

Molecular Properties

Compound Nametris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine
PubChem CID159110635
Molecular FormulaC80H120F3I2N9O6S
Molecular Weight1646.77 g/mol
Exact Mass1645.71
IUPAC Nametris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine
SMILESC.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(S(=O)(=O)O)cc1.II
InChIInChI=1S/3C24H36FN3O.C7H8O3S.CH4.I2/c3*1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-6-2-4-7(5-3-6)11(8,9)10;;1-2/h3*13-14,17-18H,5-12,15-16H2,1-4H3;2-5H,1H3,(H,8,9,10);1H4;
InChIKeyZQPXHDMLVHEOCX-UHFFFAOYSA-N
XLogP21.52
TPSA168.76 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.77
LogP ≤ 521.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine?
The IUPAC name of tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine (CID 159110635) is tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine.
What is the SMILES notation for tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine?
The canonical SMILES for tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine is C.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.CCCCCCN(CCCCCC)c1ccc(-n2c(C)nc(C)cc2=O)cc1F.Cc1ccc(S(=O)(=O)O)cc1.II.
What is the InChIKey of tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine?
The InChIKey is ZQPXHDMLVHEOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H36FN3O.C7H8O3S.CH4.I2/c3*1-5-7-9-11-15-27(16-12-10-8-6-2)23-14-13-21(18-22(23)25)28-20(4)26-19(3)17-24(28)29;1-6-2-4-7(5-3-6)11(8,9)10;;1-2/h3*13-14,17-18H,5-12,15-16H2,1-4H3;2-5H,1H3,(H,8,9,10);1H4;.
What are the key properties of tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine?
tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine has a molecular weight of 1646.77 g/mol, XLogP of 21.52, 37 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-[4-(dihexylamino)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one);methane;4-methylbenzenesulfonic acid;molecular iodine is sourced from PubChem (CID 159110635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).