[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C36H28F4N2O3S — CID 140941046

IUPAC[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C36H28F4N2O3S/c37-35(38,30-21-22-18-19-23(30)20-22)36(39,40)46(43,44)45-31-17-9-8-16-29(31)34-41-32-27-14-6-4-12-25(27)26-13-5-7-15-28(26)33(32)42(34)24-10-2-1-3-11-24/h1-17,22-23,30H,18-21H2
InChIKeyMQUWOKFOTGZWFS-UHFFFAOYSA-N
MW644.69 g/mol
LogP9.37
Rot. Bonds7

About [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 140941046) has the molecular formula C36H28F4N2O3S and a molecular weight of 644.69 g/mol. Its IUPAC name is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID140941046
Molecular FormulaC36H28F4N2O3S
Molecular Weight644.69 g/mol
Exact Mass644.18
IUPAC Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C36H28F4N2O3S/c37-35(38,30-21-22-18-19-23(30)20-22)36(39,40)46(43,44)45-31-17-9-8-16-29(31)34-41-32-27-14-6-4-12-25(27)26-13-5-7-15-28(26)33(32)42(34)24-10-2-1-3-11-24/h1-17,22-23,30H,18-21H2
InChIKeyMQUWOKFOTGZWFS-UHFFFAOYSA-N
XLogP9.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 59.37
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] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 140941046) is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is O=S(=O)(Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is MQUWOKFOTGZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F4N2O3S/c37-35(38,30-21-22-18-19-23(30)20-22)36(39,40)46(43,44)45-31-17-9-8-16-29(31)34-41-32-27-14-6-4-12-25(27)26-13-5-7-15-28(26)33(32)42(34)24-10-2-1-3-11-24/h1-17,22-23,30H,18-21H2.
What are the key properties of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 644.69 g/mol, XLogP of 9.37, 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] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 140941046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).