[2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate

C52H40F3N5O3S — CID 165149125

IUPAC[2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cn2ccc3cc(CCc4cc(CCc5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6cc(OS(=O)(=O)C(F)(F)F)ccn6)cc5)c4)ccc3c2n1
InChIInChI=1S/C52H40F3N5O3S/c1-33-31-59-23-20-41-26-35(11-17-47(41)50(59)57-33)7-9-37-25-38(10-8-36-12-18-48-42(27-36)21-24-60-32-34(2)58-51(48)60)29-43(28-37)46-6-4-3-5-45(46)39-13-15-40(16-14-39)49-30-44(19-22-56-49)63-64(61,62)52(53,54)55/h3-6,11-32H,7-10H2,1-2H3
InChIKeyDXCXGVQLYFNIGM-UHFFFAOYSA-N
MW871.99 g/mol
LogP12.10
Rot. Bonds11

About [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate

[2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 165149125) has the molecular formula C52H40F3N5O3S and a molecular weight of 871.99 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
PubChem CID165149125
Molecular FormulaC52H40F3N5O3S
Molecular Weight871.99 g/mol
Exact Mass871.28
IUPAC Name[2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cn2ccc3cc(CCc4cc(CCc5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6cc(OS(=O)(=O)C(F)(F)F)ccn6)cc5)c4)ccc3c2n1
InChIInChI=1S/C52H40F3N5O3S/c1-33-31-59-23-20-41-26-35(11-17-47(41)50(59)57-33)7-9-37-25-38(10-8-36-12-18-48-42(27-36)21-24-60-32-34(2)58-51(48)60)29-43(28-37)46-6-4-3-5-45(46)39-13-15-40(16-14-39)49-30-44(19-22-56-49)63-64(61,62)52(53,54)55/h3-6,11-32H,7-10H2,1-2H3
InChIKeyDXCXGVQLYFNIGM-UHFFFAOYSA-N
XLogP12.10
TPSA90.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.99
LogP ≤ 512.10
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-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate (CID 165149125) is [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate is Cc1cn2ccc3cc(CCc4cc(CCc5ccc6c(ccn7cc(C)nc67)c5)cc(-c5ccccc5-c5ccc(-c6cc(OS(=O)(=O)C(F)(F)F)ccn6)cc5)c4)ccc3c2n1.
What is the InChIKey of [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is DXCXGVQLYFNIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40F3N5O3S/c1-33-31-59-23-20-41-26-35(11-17-47(41)50(59)57-33)7-9-37-25-38(10-8-36-12-18-48-42(27-36)21-24-60-32-34(2)58-51(48)60)29-43(28-37)46-6-4-3-5-45(46)39-13-15-40(16-14-39)49-30-44(19-22-56-49)63-64(61,62)52(53,54)55/h3-6,11-32H,7-10H2,1-2H3.
What are the key properties of [2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?
[2-[4-[2-[3,5-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 871.99 g/mol, XLogP of 12.10, 11 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-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 165149125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).