[2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate

C60H40F3N5O3S — CID 166806191

IUPAC[2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
SMILESCc1cn2ccc3cc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5OS(=O)(=O)C(F)(F)F)c4)ccc3c2n1
InChIInChI=1S/C60H40F3N5O3S/c1-37-35-67-27-24-41-29-39(18-21-52(41)58(67)65-37)47-11-3-5-13-49(47)44-31-45(50-14-6-4-12-48(50)40-19-22-53-42(30-40)25-28-68-36-38(2)66-59(53)68)33-46(32-44)51-15-7-8-16-54(51)55-23-20-43(56-17-9-10-26-64-56)34-57(55)71-72(69,70)60(61,62)63/h3-36H,1-2H3
InChIKeyGZJXPDMXSWOXHO-UHFFFAOYSA-N
MW968.07 g/mol
LogP15.20
Rot. Bonds9

About [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate

[2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate (PubChem CID 166806191) has the molecular formula C60H40F3N5O3S and a molecular weight of 968.07 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
PubChem CID166806191
Molecular FormulaC60H40F3N5O3S
Molecular Weight968.07 g/mol
Exact Mass967.28
IUPAC Name[2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate
SMILESCc1cn2ccc3cc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5OS(=O)(=O)C(F)(F)F)c4)ccc3c2n1
InChIInChI=1S/C60H40F3N5O3S/c1-37-35-67-27-24-41-29-39(18-21-52(41)58(67)65-37)47-11-3-5-13-49(47)44-31-45(50-14-6-4-12-48(50)40-19-22-53-42(30-40)25-28-68-36-38(2)66-59(53)68)33-46(32-44)51-15-7-8-16-54(51)55-23-20-43(56-17-9-10-26-64-56)34-57(55)71-72(69,70)60(61,62)63/h3-36H,1-2H3
InChIKeyGZJXPDMXSWOXHO-UHFFFAOYSA-N
XLogP15.20
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.07
LogP ≤ 515.20
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-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate (CID 166806191) is [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate is Cc1cn2ccc3cc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5OS(=O)(=O)C(F)(F)F)c4)ccc3c2n1.
What is the InChIKey of [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
The InChIKey is GZJXPDMXSWOXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40F3N5O3S/c1-37-35-67-27-24-41-29-39(18-21-52(41)58(67)65-37)47-11-3-5-13-49(47)44-31-45(50-14-6-4-12-48(50)40-19-22-53-42(30-40)25-28-68-36-38(2)66-59(53)68)33-46(32-44)51-15-7-8-16-54(51)55-23-20-43(56-17-9-10-26-64-56)34-57(55)71-72(69,70)60(61,62)63/h3-36H,1-2H3.
What are the key properties of [2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate has a molecular weight of 968.07 g/mol, XLogP of 15.20, 9 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-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]phenyl]phenyl]-5-pyridin-2-ylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).