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

C33H21FN2O3S — CID 140941045

IUPAC[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C33H21FN2O3S/c34-22-18-20-24(21-19-22)40(37,38)39-30-17-9-8-16-29(30)33-35-31-27-14-6-4-12-25(27)26-13-5-7-15-28(26)32(31)36(33)23-10-2-1-3-11-23/h1-21H
InChIKeyKCIBIENDEMJRMZ-UHFFFAOYSA-N
MW544.61 g/mol
LogP7.91
Rot. Bonds5

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

[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate (PubChem CID 140941045) has the molecular formula C33H21FN2O3S and a molecular weight of 544.61 g/mol. Its IUPAC name is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate
PubChem CID140941045
Molecular FormulaC33H21FN2O3S
Molecular Weight544.61 g/mol
Exact Mass544.13
IUPAC Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C33H21FN2O3S/c34-22-18-20-24(21-19-22)40(37,38)39-30-17-9-8-16-29(30)33-35-31-27-14-6-4-12-25(27)26-13-5-7-15-28(26)32(31)36(33)23-10-2-1-3-11-23/h1-21H
InChIKeyKCIBIENDEMJRMZ-UHFFFAOYSA-N
XLogP7.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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] 4-fluorobenzenesulfonate?
The IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate (CID 140941045) is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate?
The InChIKey is KCIBIENDEMJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21FN2O3S/c34-22-18-20-24(21-19-22)40(37,38)39-30-17-9-8-16-29(30)33-35-31-27-14-6-4-12-25(27)26-13-5-7-15-28(26)32(31)36(33)23-10-2-1-3-11-23/h1-21H.
What are the key properties of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate?
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 4-fluorobenzenesulfonate has a molecular weight of 544.61 g/mol, XLogP of 7.91, 5 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] 4-fluorobenzenesulfonate is sourced from PubChem (CID 140941045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).