[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate

C48H40F3N5O3S — CID 165148947

IUPAC[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
SMILESCn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C48H40F3N5O3S/c1-55-27-25-53-46(55)37-18-14-33(15-19-37)10-12-35-29-36(13-11-34-16-20-38(21-17-34)47-54-26-28-56(47)2)31-40(30-35)41-7-3-4-8-42(41)43-23-22-39(44-9-5-6-24-52-44)32-45(43)59-60(57,58)48(49,50)51/h3-9,14-32H,10-13H2,1-2H3
InChIKeyVZFYSUUUNCJNTN-UHFFFAOYSA-N
MW823.94 g/mol
LogP10.68
Rot. Bonds13

About [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate

[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate (PubChem CID 165148947) has the molecular formula C48H40F3N5O3S and a molecular weight of 823.94 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
PubChem CID165148947
Molecular FormulaC48H40F3N5O3S
Molecular Weight823.94 g/mol
Exact Mass823.28
IUPAC Name[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
SMILESCn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3OS(=O)(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C48H40F3N5O3S/c1-55-27-25-53-46(55)37-18-14-33(15-19-37)10-12-35-29-36(13-11-34-16-20-38(21-17-34)47-54-26-28-56(47)2)31-40(30-35)41-7-3-4-8-42(41)43-23-22-39(44-9-5-6-24-52-44)32-45(43)59-60(57,58)48(49,50)51/h3-9,14-32H,10-13H2,1-2H3
InChIKeyVZFYSUUUNCJNTN-UHFFFAOYSA-N
XLogP10.68
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.94
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate (CID 165148947) is [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate is Cn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3OS(=O)(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The InChIKey is VZFYSUUUNCJNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F3N5O3S/c1-55-27-25-53-46(55)37-18-14-33(15-19-37)10-12-35-29-36(13-11-34-16-20-38(21-17-34)47-54-26-28-56(47)2)31-40(30-35)41-7-3-4-8-42(41)43-23-22-39(44-9-5-6-24-52-44)32-45(43)59-60(57,58)48(49,50)51/h3-9,14-32H,10-13H2,1-2H3.
What are the key properties of [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate has a molecular weight of 823.94 g/mol, XLogP of 10.68, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 165148947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).