5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol

C54H37F12N3O5+2 — CID 123422491

IUPAC5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol
SMILESCOc1cc(C(F)(F)F)c2c(-c3ccc(C[n+]4ccc(-c5ccc(C[n+]6ccc(-c7ccc(C)c(O)c7)c7c(C(F)(F)F)cc(C(F)(F)F)cc76)c(O)c5)c5c(OC)cc(C(F)(F)F)cc54)c(O)c3)ccnc2c1
InChIInChI=1S/C54H35F12N3O5/c1-27-4-5-28(16-44(27)70)37-11-14-68(42-20-33(51(55,56)57)19-39(49(37)42)53(61,62)63)25-31-9-7-30(18-46(31)72)38-12-15-69(43-21-34(52(58,59)60)22-47(74-3)50(38)43)26-32-8-6-29(17-45(32)71)36-10-13-67-41-24-35(73-2)23-40(48(36)41)54(64,65)66/h4-24H,25-26H2,1-3H3,(H-2,70,71,72)/p+2
InChIKeyIYHSUGKPYBEDNJ-UHFFFAOYSA-P
MW1035.88 g/mol
LogP13.73
Rot. Bonds9

About 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol

5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol (PubChem CID 123422491) has the molecular formula C54H37F12N3O5+2 and a molecular weight of 1035.88 g/mol. Its IUPAC name is 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol.

Molecular Properties

Compound Name5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol
PubChem CID123422491
Molecular FormulaC54H37F12N3O5+2
Molecular Weight1035.88 g/mol
Exact Mass1035.25
IUPAC Name5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol
SMILESCOc1cc(C(F)(F)F)c2c(-c3ccc(C[n+]4ccc(-c5ccc(C[n+]6ccc(-c7ccc(C)c(O)c7)c7c(C(F)(F)F)cc(C(F)(F)F)cc76)c(O)c5)c5c(OC)cc(C(F)(F)F)cc54)c(O)c3)ccnc2c1
InChIInChI=1S/C54H35F12N3O5/c1-27-4-5-28(16-44(27)70)37-11-14-68(42-20-33(51(55,56)57)19-39(49(37)42)53(61,62)63)25-31-9-7-30(18-46(31)72)38-12-15-69(43-21-34(52(58,59)60)22-47(74-3)50(38)43)26-32-8-6-29(17-45(32)71)36-10-13-67-41-24-35(73-2)23-40(48(36)41)54(64,65)66/h4-24H,25-26H2,1-3H3,(H-2,70,71,72)/p+2
InChIKeyIYHSUGKPYBEDNJ-UHFFFAOYSA-P
XLogP13.73
TPSA99.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.88
LogP ≤ 513.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol with MolForge

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Related Compounds

5,5'-(4-(Trifluoromethoxy)benzylazanediyl)bis(methylene)diquinolin-8-ol
CID 45112558
12,29-Dimethoxy-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(31),3(38),4,6,9,11,13,15,19,21,25,27,29,32,34,36-hexadecaene;bis(2,2,2-trifluoroacetate);hydrate
CID 73348941
3-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
CID 90117854
3-[(6,7-Dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
CID 118115584
1-[3-(3-Fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol
CID 140836932
7,8-Dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
CID 25164618
5-[(6-Hydroxyquinolin-5-yl)-(4-methoxyphenyl)methyl]quinolin-6-ol
CID 13900488
2,3,7,8-Tetramethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium chloride
CID 46846592
5-[[(8-Methoxyquinolin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-8-ol
CID 46881039
2,3,7,8-Tetramethoxy-5-methyl-1-pyridin-3-ylbenzo[c]phenanthridin-5-ium chloride
CID 71450610
N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline chloride
CID 71454209
3,4,10,11-Tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium
CID 71455031

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol?
The IUPAC name of 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol (CID 123422491) is 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol.
What is the SMILES notation for 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol?
The canonical SMILES for 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol is COc1cc(C(F)(F)F)c2c(-c3ccc(C[n+]4ccc(-c5ccc(C[n+]6ccc(-c7ccc(C)c(O)c7)c7c(C(F)(F)F)cc(C(F)(F)F)cc76)c(O)c5)c5c(OC)cc(C(F)(F)F)cc54)c(O)c3)ccnc2c1.
What is the InChIKey of 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol?
The InChIKey is IYHSUGKPYBEDNJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H35F12N3O5/c1-27-4-5-28(16-44(27)70)37-11-14-68(42-20-33(51(55,56)57)19-39(49(37)42)53(61,62)63)25-31-9-7-30(18-46(31)72)38-12-15-69(43-21-34(52(58,59)60)22-47(74-3)50(38)43)26-32-8-6-29(17-45(32)71)36-10-13-67-41-24-35(73-2)23-40(48(36)41)54(64,65)66/h4-24H,25-26H2,1-3H3,(H-2,70,71,72)/p+2.
What are the key properties of 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol?
5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol has a molecular weight of 1035.88 g/mol, XLogP of 13.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-hydroxy-4-[1-[[2-hydroxy-4-[7-methoxy-5-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-methoxy-7-(trifluoromethyl)quinolin-1-ium-4-yl]phenyl]methyl]-5,7-bis(trifluoromethyl)quinolin-1-ium-4-yl]-2-methylphenol is sourced from PubChem (CID 123422491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).