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

C62H48F3N3O3S — CID 165148895

IUPAC[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1
InChIInChI=1S/C62H48F3N3O3S/c1-41-16-32-57(66-39-41)48-26-22-43(23-27-48)18-20-45-34-46(21-19-44-24-28-49(29-25-44)58-33-17-42(2)40-67-58)36-51(35-45)52-12-6-7-13-53(52)55-31-30-50(37-61(55)71-72(69,70)62(63,64)65)60-38-56(47-10-4-3-5-11-47)54-14-8-9-15-59(54)68-60/h3-17,22-40H,18-21H2,1-2H3
InChIKeyUCVDVESETXNGDY-UHFFFAOYSA-N
MW972.14 g/mol
LogP15.44
Rot. Bonds14

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

[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 165148895) has the molecular formula C62H48F3N3O3S and a molecular weight of 972.14 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID165148895
Molecular FormulaC62H48F3N3O3S
Molecular Weight972.14 g/mol
Exact Mass971.34
IUPAC Name[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1
InChIInChI=1S/C62H48F3N3O3S/c1-41-16-32-57(66-39-41)48-26-22-43(23-27-48)18-20-45-34-46(21-19-44-24-28-49(29-25-44)58-33-17-42(2)40-67-58)36-51(35-45)52-12-6-7-13-53(52)55-31-30-50(37-61(55)71-72(69,70)62(63,64)65)60-38-56(47-10-4-3-5-11-47)54-14-8-9-15-59(54)68-60/h3-17,22-40H,18-21H2,1-2H3
InChIKeyUCVDVESETXNGDY-UHFFFAOYSA-N
XLogP15.44
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.14
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
5,20-bis[(E)-2-(2-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457286
5,20-bis[(E)-2-(4-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457387
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
Benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate)
CID 139148488
(1-Phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 164672075
Bis(10-hydroxybenzo[H]quinolinato)beryllium
CID 15333273
(3,5-Ditert-butyl-2-isoquinolin-1-ylphenyl) trifluoromethanesulfonate
CID 12026824
[5-[6-(Trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
CID 15444664
2-[(Trifluoromethanesulfonyl)oxy]-7,8,9,10-tetrahydrophenanthridine
CID 15678069
(3-Quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate
CID 20816530
Aluminum tris(4-methyl-5-(trifluoromethyl)quinolin-8-olate)
CID 23079065

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate (CID 165148895) is [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate is Cc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(C)cn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4OS(=O)(=O)C(F)(F)F)c3)cc2)nc1.
What is the InChIKey of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is UCVDVESETXNGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48F3N3O3S/c1-41-16-32-57(66-39-41)48-26-22-43(23-27-48)18-20-45-34-46(21-19-44-24-28-49(29-25-44)58-33-17-42(2)40-67-58)36-51(35-45)52-12-6-7-13-53(52)55-31-30-50(37-61(55)71-72(69,70)62(63,64)65)60-38-56(47-10-4-3-5-11-47)54-14-8-9-15-59(54)68-60/h3-17,22-40H,18-21H2,1-2H3.
What are the key properties of [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 972.14 g/mol, XLogP of 15.44, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-(4-phenylquinolin-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 165148895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).