[7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium

C37H46F2NO2S+ — CID 140853186

IUPAC[7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C37H46F2NO2S/c1-3-5-7-9-11-13-25-40(26-14-12-10-8-6-4-2)32-20-15-29-27-36(37(41)42-35(29)28-32)43(33-21-16-30(38)17-22-33)34-23-18-31(39)19-24-34/h15-24,27-28H,3-14,25-26H2,1-2H3/q+1
InChIKeyQFNNGUZPZXVKSP-UHFFFAOYSA-N
MW606.84 g/mol
LogP10.69
Rot. Bonds18

About [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium

[7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium (PubChem CID 140853186) has the molecular formula C37H46F2NO2S+ and a molecular weight of 606.84 g/mol. Its IUPAC name is [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
PubChem CID140853186
Molecular FormulaC37H46F2NO2S+
Molecular Weight606.84 g/mol
Exact Mass606.32
IUPAC Name[7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1
InChIInChI=1S/C37H46F2NO2S/c1-3-5-7-9-11-13-25-40(26-14-12-10-8-6-4-2)32-20-15-29-27-36(37(41)42-35(29)28-32)43(33-21-16-30(38)17-22-33)34-23-18-31(39)19-24-34/h15-24,27-28H,3-14,25-26H2,1-2H3/q+1
InChIKeyQFNNGUZPZXVKSP-UHFFFAOYSA-N
XLogP10.69
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium (CID 140853186) is [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium is CCCCCCCCN(CCCCCCCC)c1ccc2cc([S+](c3ccc(F)cc3)c3ccc(F)cc3)c(=O)oc2c1.
What is the InChIKey of [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is QFNNGUZPZXVKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2NO2S/c1-3-5-7-9-11-13-25-40(26-14-12-10-8-6-4-2)32-20-15-29-27-36(37(41)42-35(29)28-32)43(33-21-16-30(38)17-22-33)34-23-18-31(39)19-24-34/h15-24,27-28H,3-14,25-26H2,1-2H3/q+1.
What are the key properties of [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium?
[7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 606.84 g/mol, XLogP of 10.69, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 140853186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).