[2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate

C56H44F3N5O3S — CID 165149361

IUPAC[2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
SMILESCn1c(-c2ccc(CCc3cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)cc(-c4ccccc4-c4ccc(-c5cc(OS(=O)(=O)C(F)(F)F)ccn5)cc4)c3)cc2)nc2ccccc21
InChIInChI=1S/C56H44F3N5O3S/c1-63-52-13-7-5-11-49(52)61-54(63)43-23-19-37(20-24-43)15-17-39-33-40(18-16-38-21-25-44(26-22-38)55-62-50-12-6-8-14-53(50)64(55)2)35-45(34-39)48-10-4-3-9-47(48)41-27-29-42(30-28-41)51-36-46(31-32-60-51)67-68(65,66)56(57,58)59/h3-14,19-36H,15-18H2,1-2H3
InChIKeyJQSUWIJSSXRNCK-UHFFFAOYSA-N
MW924.06 g/mol
LogP12.99
Rot. Bonds13

About [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate

[2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 165149361) has the molecular formula C56H44F3N5O3S and a molecular weight of 924.06 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
PubChem CID165149361
Molecular FormulaC56H44F3N5O3S
Molecular Weight924.06 g/mol
Exact Mass923.31
IUPAC Name[2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
SMILESCn1c(-c2ccc(CCc3cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)cc(-c4ccccc4-c4ccc(-c5cc(OS(=O)(=O)C(F)(F)F)ccn5)cc4)c3)cc2)nc2ccccc21
InChIInChI=1S/C56H44F3N5O3S/c1-63-52-13-7-5-11-49(52)61-54(63)43-23-19-37(20-24-43)15-17-39-33-40(18-16-38-21-25-44(26-22-38)55-62-50-12-6-8-14-53(50)64(55)2)35-45(34-39)48-10-4-3-9-47(48)41-27-29-42(30-28-41)51-36-46(31-32-60-51)67-68(65,66)56(57,58)59/h3-14,19-36H,15-18H2,1-2H3
InChIKeyJQSUWIJSSXRNCK-UHFFFAOYSA-N
XLogP12.99
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.06
LogP ≤ 512.99
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate (CID 165149361) is [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate is Cn1c(-c2ccc(CCc3cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)cc(-c4ccccc4-c4ccc(-c5cc(OS(=O)(=O)C(F)(F)F)ccn5)cc4)c3)cc2)nc2ccccc21.
What is the InChIKey of [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is JQSUWIJSSXRNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44F3N5O3S/c1-63-52-13-7-5-11-49(52)61-54(63)43-23-19-37(20-24-43)15-17-39-33-40(18-16-38-21-25-44(26-22-38)55-62-50-12-6-8-14-53(50)64(55)2)35-45(34-39)48-10-4-3-9-47(48)41-27-29-42(30-28-41)51-36-46(31-32-60-51)67-68(65,66)56(57,58)59/h3-14,19-36H,15-18H2,1-2H3.
What are the key properties of [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
[2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 924.06 g/mol, XLogP of 12.99, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[3,5-bis[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 165149361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).