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

C49H42F3N5O3S — CID 165148911

IUPAC[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nccn5C)cc4)cc(CCc4ccc(-c5nccn5C)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C49H42F3N5O3S/c1-33-32-55-45(31-46(33)60-61(58,59)49(50,51)52)39-22-20-38(21-23-39)43-6-4-5-7-44(43)42-29-36(10-8-34-12-16-40(17-13-34)47-53-24-26-56(47)2)28-37(30-42)11-9-35-14-18-41(19-15-35)48-54-25-27-57(48)3/h4-7,12-32H,8-11H2,1-3H3
InChIKeyFVCZRZIRFURYFY-UHFFFAOYSA-N
MW837.97 g/mol
LogP10.99
Rot. Bonds13

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

[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 165148911) has the molecular formula C49H42F3N5O3S and a molecular weight of 837.97 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
PubChem CID165148911
Molecular FormulaC49H42F3N5O3S
Molecular Weight837.97 g/mol
Exact Mass837.30
IUPAC Name[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nccn5C)cc4)cc(CCc4ccc(-c5nccn5C)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C49H42F3N5O3S/c1-33-32-55-45(31-46(33)60-61(58,59)49(50,51)52)39-22-20-38(21-23-39)43-6-4-5-7-44(43)42-29-36(10-8-34-12-16-40(17-13-34)47-53-24-26-56(47)2)28-37(30-42)11-9-35-14-18-41(19-15-35)48-54-25-27-57(48)3/h4-7,12-32H,8-11H2,1-3H3
InChIKeyFVCZRZIRFURYFY-UHFFFAOYSA-N
XLogP10.99
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.97
LogP ≤ 510.99
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-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (CID 165148911) is [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is Cc1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nccn5C)cc4)cc(CCc4ccc(-c5nccn5C)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is FVCZRZIRFURYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42F3N5O3S/c1-33-32-55-45(31-46(33)60-61(58,59)49(50,51)52)39-22-20-38(21-23-39)43-6-4-5-7-44(43)42-29-36(10-8-34-12-16-40(17-13-34)47-53-24-26-56(47)2)28-37(30-42)11-9-35-14-18-41(19-15-35)48-54-25-27-57(48)3/h4-7,12-32H,8-11H2,1-3H3.
What are the key properties of [2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
[2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 837.97 g/mol, XLogP of 10.99, 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-methylimidazol-2-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 165148911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).