[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C31H17F9N2O3S — CID 140941037

IUPAC[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H17F9N2O3S/c32-28(33,30(36,37)38)29(34,35)31(39,40)46(43,44)45-24-17-9-8-16-23(24)27-41-25-21-14-6-4-12-19(21)20-13-5-7-15-22(20)26(25)42(27)18-10-2-1-3-11-18/h1-17H
InChIKeyXJSIBQUCUODNPM-UHFFFAOYSA-N
MW668.54 g/mol
LogP9.13
Rot. Bonds7

About [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 140941037) has the molecular formula C31H17F9N2O3S and a molecular weight of 668.54 g/mol. Its IUPAC name is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID140941037
Molecular FormulaC31H17F9N2O3S
Molecular Weight668.54 g/mol
Exact Mass668.08
IUPAC Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H17F9N2O3S/c32-28(33,30(36,37)38)29(34,35)31(39,40)46(43,44)45-24-17-9-8-16-23(24)27-41-25-21-14-6-4-12-19(21)20-13-5-7-15-22(20)26(25)42(27)18-10-2-1-3-11-18/h1-17H
InChIKeyXJSIBQUCUODNPM-UHFFFAOYSA-N
XLogP9.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.54
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 140941037) is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XJSIBQUCUODNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F9N2O3S/c32-28(33,30(36,37)38)29(34,35)31(39,40)46(43,44)45-24-17-9-8-16-23(24)27-41-25-21-14-6-4-12-19(21)20-13-5-7-15-22(20)26(25)42(27)18-10-2-1-3-11-18/h1-17H.
What are the key properties of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 668.54 g/mol, XLogP of 9.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 140941037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).