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

C67H46F3N5O3S — CID 166806178

IUPAC[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5nccn5-c5ccccc5)cc4)cc(-c4ccccc4-c4ccc(-c5nccn5-c5ccccc5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C67H46F3N5O3S/c1-45-44-73-63(43-64(45)78-79(76,77)67(68,69)70)49-30-24-46(25-31-49)57-18-8-11-21-60(57)52-40-53(61-22-12-9-19-58(61)47-26-32-50(33-27-47)65-71-36-38-74(65)55-14-4-2-5-15-55)42-54(41-52)62-23-13-10-20-59(62)48-28-34-51(35-29-48)66-72-37-39-75(66)56-16-6-3-7-17-56/h2-44H,1H3
InChIKeyZDNVTSDUPPODHW-UHFFFAOYSA-N
MW1058.20 g/mol
LogP16.99
Rot. Bonds13

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

[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 166806178) has the molecular formula C67H46F3N5O3S and a molecular weight of 1058.20 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
PubChem CID166806178
Molecular FormulaC67H46F3N5O3S
Molecular Weight1058.20 g/mol
Exact Mass1057.33
IUPAC Name[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5nccn5-c5ccccc5)cc4)cc(-c4ccccc4-c4ccc(-c5nccn5-c5ccccc5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C67H46F3N5O3S/c1-45-44-73-63(43-64(45)78-79(76,77)67(68,69)70)49-30-24-46(25-31-49)57-18-8-11-21-60(57)52-40-53(61-22-12-9-19-58(61)47-26-32-50(33-27-47)65-71-36-38-74(65)55-14-4-2-5-15-55)42-54(41-52)62-23-13-10-20-59(62)48-28-34-51(35-29-48)66-72-37-39-75(66)56-16-6-3-7-17-56/h2-44H,1H3
InChIKeyZDNVTSDUPPODHW-UHFFFAOYSA-N
XLogP16.99
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.20
LogP ≤ 516.99
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-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (CID 166806178) is [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is Cc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5nccn5-c5ccccc5)cc4)cc(-c4ccccc4-c4ccc(-c5nccn5-c5ccccc5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is ZDNVTSDUPPODHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46F3N5O3S/c1-45-44-73-63(43-64(45)78-79(76,77)67(68,69)70)49-30-24-46(25-31-49)57-18-8-11-21-60(57)52-40-53(61-22-12-9-19-58(61)47-26-32-50(33-27-47)65-71-36-38-74(65)55-14-4-2-5-15-55)42-54(41-52)62-23-13-10-20-59(62)48-28-34-51(35-29-48)66-72-37-39-75(66)56-16-6-3-7-17-56/h2-44H,1H3.
What are the key properties of [2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?
[2-[4-[2-[3,5-bis[2-[4-(1-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 1058.20 g/mol, XLogP of 16.99, 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-phenylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).