[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

C117H62F48NO2+ — CID 53375324

IUPAC[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
SMILESOC(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cc2ccccc2c2c1C[N+]1(CCCCC1)Cc1c(C(O)(c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc3ccccc3c1-2
InChIInChI=1S/C117H62F48NO2/c118-102(119,120)76-26-64(27-77(44-76)103(121,122)123)56-14-57(65-28-78(104(124,125)126)45-79(29-65)105(127,128)129)19-72(18-56)100(167,73-20-58(66-30-80(106(130,131)132)46-81(31-66)107(133,134)135)15-59(21-73)67-32-82(108(136,137)138)47-83(33-67)109(139,140)141)96-42-54-8-2-4-10-92(54)98-94(96)52-166(12-6-1-7-13-166)53-95-97(43-55-9-3-5-11-93(55)99(95)98)101(168,74-22-60(68-34-84(110(142,143)144)48-85(35-68)111(145,146)147)16-61(23-74)69-36-86(112(148,149)150)49-87(37-69)113(151,152)153)75-24-62(70-38-88(114(154,155)156)50-89(39-70)115(157,158)159)17-63(25-75)71-40-90(116(160,161)162)51-91(41-71)117(163,164)165/h2-5,8-11,14-51,167-168H,1,6-7,12-13,52-53H2/q+1
InChIKeyVDQCKOJWSOHOGH-UHFFFAOYSA-N
MW2425.69 g/mol
LogP40.88
Rot. Bonds14

About [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

[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 (PubChem CID 53375324) has the molecular formula C117H62F48NO2+ and a molecular weight of 2425.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID53375324
Molecular FormulaC117H62F48NO2+
Molecular Weight2425.69 g/mol
Exact Mass2424.40
IUPAC Name[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
SMILESOC(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cc2ccccc2c2c1C[N+]1(CCCCC1)Cc1c(C(O)(c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc3ccccc3c1-2
InChIInChI=1S/C117H62F48NO2/c118-102(119,120)76-26-64(27-77(44-76)103(121,122)123)56-14-57(65-28-78(104(124,125)126)45-79(29-65)105(127,128)129)19-72(18-56)100(167,73-20-58(66-30-80(106(130,131)132)46-81(31-66)107(133,134)135)15-59(21-73)67-32-82(108(136,137)138)47-83(33-67)109(139,140)141)96-42-54-8-2-4-10-92(54)98-94(96)52-166(12-6-1-7-13-166)53-95-97(43-55-9-3-5-11-93(55)99(95)98)101(168,74-22-60(68-34-84(110(142,143)144)48-85(35-68)111(145,146)147)16-61(23-74)69-36-86(112(148,149)150)49-87(37-69)113(151,152)153)75-24-62(70-38-88(114(154,155)156)50-89(39-70)115(157,158)159)17-63(25-75)71-40-90(116(160,161)162)51-91(41-71)117(163,164)165/h2-5,8-11,14-51,167-168H,1,6-7,12-13,52-53H2/q+1
InChIKeyVDQCKOJWSOHOGH-UHFFFAOYSA-N
XLogP40.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002425.69
LogP ≤ 540.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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[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 with MolForge

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Related Compounds

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[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
[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
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(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
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[[16-[Bis(3,5-difluorophenyl)-triethylsilyloxymethyl]-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(3,5-difluorophenyl)methoxy]-triethylsilane
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CID 135084702
[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
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CID 19363751

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is OC(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)c1cc2ccccc2c2c1C[N+]1(CCCCC1)Cc1c(C(O)(c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc3ccccc3c1-2.
What is the InChIKey of [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?
The InChIKey is VDQCKOJWSOHOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H62F48NO2/c118-102(119,120)76-26-64(27-77(44-76)103(121,122)123)56-14-57(65-28-78(104(124,125)126)45-79(29-65)105(127,128)129)19-72(18-56)100(167,73-20-58(66-30-80(106(130,131)132)46-81(31-66)107(133,134)135)15-59(21-73)67-32-82(108(136,137)138)47-83(33-67)109(139,140)141)96-42-54-8-2-4-10-92(54)98-94(96)52-166(12-6-1-7-13-166)53-95-97(43-55-9-3-5-11-93(55)99(95)98)101(168,74-22-60(68-34-84(110(142,143)144)48-85(35-68)111(145,146)147)16-61(23-74)69-36-86(112(148,149)150)49-87(37-69)113(151,152)153)75-24-62(70-38-88(114(154,155)156)50-89(39-70)115(157,158)159)17-63(25-75)71-40-90(116(160,161)162)51-91(41-71)117(163,164)165/h2-5,8-11,14-51,167-168H,1,6-7,12-13,52-53H2/q+1.
What are the key properties of [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?
[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 has a molecular weight of 2425.69 g/mol, XLogP of 40.88, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 53375324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).