[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol

C60H36F24NO3+ — CID 44597115

IUPAC[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol
SMILESOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2ccccc2c2c1C[N+]1(CCOCC1)Cc1c(C(O)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c1-2
InChIInChI=1S/C60H36F24NO3/c61-53(62,63)35-15-31(16-36(23-35)54(64,65)66)51(86,32-17-37(55(67,68)69)24-38(18-32)56(70,71)72)47-13-29-5-1-3-7-43(29)49-45(47)27-85(9-11-88-12-10-85)28-46-48(14-30-6-2-4-8-44(30)50(46)49)52(87,33-19-39(57(73,74)75)25-40(20-33)58(76,77)78)34-21-41(59(79,80)81)26-42(22-34)60(82,83)84/h1-8,13-26,86-87H,9-12,27-28H2/q+1
InChIKeyIOWCKOIOMBHKHV-UHFFFAOYSA-N
MW1274.90 g/mol
LogP18.24
Rot. Bonds6

About [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol

[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol (PubChem CID 44597115) has the molecular formula C60H36F24NO3+ and a molecular weight of 1274.90 g/mol. Its IUPAC name is [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol
PubChem CID44597115
Molecular FormulaC60H36F24NO3+
Molecular Weight1274.90 g/mol
Exact Mass1274.23
IUPAC Name[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol
SMILESOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2ccccc2c2c1C[N+]1(CCOCC1)Cc1c(C(O)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c1-2
InChIInChI=1S/C60H36F24NO3/c61-53(62,63)35-15-31(16-36(23-35)54(64,65)66)51(86,32-17-37(55(67,68)69)24-38(18-32)56(70,71)72)47-13-29-5-1-3-7-43(29)49-45(47)27-85(9-11-88-12-10-85)28-46-48(14-30-6-2-4-8-44(30)50(46)49)52(87,33-19-39(57(73,74)75)25-40(20-33)58(76,77)78)34-21-41(59(79,80)81)26-42(22-34)60(82,83)84/h1-8,13-26,86-87H,9-12,27-28H2/q+1
InChIKeyIOWCKOIOMBHKHV-UHFFFAOYSA-N
XLogP18.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.90
LogP ≤ 518.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol with MolForge

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Related Compounds

1-Naphthalen-2-ylmethyl-4-(3-trifluoromethyl-phenyl)-piperidin-4-ol
CID 44339450
(11bS)-2,6-Bis(bis(3,5-bis(trifluoromethyl)phenyl)hydroxymethyl)-3,5-dihydrospiro(4H-dinaphth(2,1-c:1',2'-e)azepine-4,4'-morpholinium) Bromide
CID 44597114
[16-[Hydroxy-bis(2,3,4,5,6-pentafluorophenyl)methyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-bis(2,3,4,5,6-pentafluorophenyl)methanol
CID 24851297
Spiro[4H-dinaphth[2,1-c:1',2'-e]azepine-4,4'-thiomorpholinium], 2,6-bis[bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl]-3,5-dihydro-, bromide (1:1), (11bS)-
CID 44604610
[16-[Bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azinan-1-ium]-10-yl]-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methanol
CID 53375324
(3'S,4'S,11bS)-3',4'-Bis(benzyloxy)-2,6-bis-{3,3'',5,5''-tetrakis(trifluoromethyl)-[1,1':3',1''-terphenyl]-5'-yl}-3,5-dihydrospiro-[dinaphtho[2,1-c:1',2'-e]-azepine-4,1'-pyrrolidin]-1'-ium bromide
CID 70680486
(3'R,4'R,11bS)-3',4'-Bis(benzyloxy)-2,6-bis{3,3'',5,5''-tetrakis(trifluoromethyl)-[1,1':3',1''-terphenyl]-5'-yl}-3,5-dihydrospiro[dinaphtho[2,1-c:1',2'-e]-azepine-4,1'-pyrrolidin]-1'-ium bromide
CID 70680494
[16-[Bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-4'-methylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azinan-1-ium]-10-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol
CID 101534264
[16-[Hydroxy(diphenyl)methyl]-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol
CID 11549210
(3RS,4RS)-1-benzyl-4-(3-fluorophenyl)-3-(naphthalen-2-ylmethoxy)-piperidine
CID 22128572
(3RS,4RS)-1-benzyl-4-(2-fluorophenyl)-3-(naphthalen-2-ylmethoxy)-piperidine
CID 22128781
1,1,1,3,3,3-Hexafluoro-2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]propan-2-ol
CID 46829251

Frequently Asked Questions

What is the IUPAC name of [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol?
The IUPAC name of [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol (CID 44597115) is [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol is OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2ccccc2c2c1C[N+]1(CCOCC1)Cc1c(C(O)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc3ccccc3c1-2.
What is the InChIKey of [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol?
The InChIKey is IOWCKOIOMBHKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36F24NO3/c61-53(62,63)35-15-31(16-36(23-35)54(64,65)66)51(86,32-17-37(55(67,68)69)24-38(18-32)56(70,71)72)47-13-29-5-1-3-7-43(29)49-45(47)27-85(9-11-88-12-10-85)28-46-48(14-30-6-2-4-8-44(30)50(46)49)52(87,33-19-39(57(73,74)75)25-40(20-33)58(76,77)78)34-21-41(59(79,80)81)26-42(22-34)60(82,83)84/h1-8,13-26,86-87H,9-12,27-28H2/q+1.
What are the key properties of [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol?
[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol has a molecular weight of 1274.90 g/mol, XLogP of 18.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 44597115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).