[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C33H17F5N2O3S — CID 140941041

IUPAC[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C33H17F5N2O3S/c34-25-26(35)28(37)32(29(38)27(25)36)44(41,42)43-24-17-9-8-16-23(24)33-39-30-21-14-6-4-12-19(21)20-13-5-7-15-22(20)31(30)40(33)18-10-2-1-3-11-18/h1-17H
InChIKeyVDTADUGJBUFLEU-UHFFFAOYSA-N
MW616.57 g/mol
LogP8.46
Rot. Bonds5

About [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 140941041) has the molecular formula C33H17F5N2O3S and a molecular weight of 616.57 g/mol. Its IUPAC name is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID140941041
Molecular FormulaC33H17F5N2O3S
Molecular Weight616.57 g/mol
Exact Mass616.09
IUPAC Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C33H17F5N2O3S/c34-25-26(35)28(37)32(29(38)27(25)36)44(41,42)43-24-17-9-8-16-23(24)33-39-30-21-14-6-4-12-19(21)20-13-5-7-15-22(20)31(30)40(33)18-10-2-1-3-11-18/h1-17H
InChIKeyVDTADUGJBUFLEU-UHFFFAOYSA-N
XLogP8.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 140941041) is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is VDTADUGJBUFLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17F5N2O3S/c34-25-26(35)28(37)32(29(38)27(25)36)44(41,42)43-24-17-9-8-16-23(24)33-39-30-21-14-6-4-12-19(21)20-13-5-7-15-22(20)31(30)40(33)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] 2,3,4,5,6-pentafluorobenzenesulfonate?
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 616.57 g/mol, XLogP of 8.46, 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] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 140941041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).