[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

C48H17F20NO2 — CID 24851297

IUPAC[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
SMILESOC(c1cc2ccccc2c2c1CNCc1c(C(O)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c1-2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C48H17F20NO2/c49-27-23(28(50)36(58)43(65)35(27)57)47(70,24-29(51)37(59)44(66)38(60)30(24)52)19-9-13-5-1-3-7-15(13)21-17(19)11-69-12-18-20(10-14-6-2-4-8-16(14)22(18)21)48(71,25-31(53)39(61)45(67)40(62)32(25)54)26-33(55)41(63)46(68)42(64)34(26)56/h1-10,69-71H,11-12H2
InChIKeySTEFQEMTDMSTDB-UHFFFAOYSA-N
MW1019.63 g/mol
LogP12.61
Rot. Bonds6

About [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

[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 (PubChem CID 24851297) has the molecular formula C48H17F20NO2 and a molecular weight of 1019.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID24851297
Molecular FormulaC48H17F20NO2
Molecular Weight1019.63 g/mol
Exact Mass1019.09
IUPAC Name[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
SMILESOC(c1cc2ccccc2c2c1CNCc1c(C(O)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c1-2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C48H17F20NO2/c49-27-23(28(50)36(58)43(65)35(27)57)47(70,24-29(51)37(59)44(66)38(60)30(24)52)19-9-13-5-1-3-7-15(13)21-17(19)11-69-12-18-20(10-14-6-2-4-8-16(14)22(18)21)48(71,25-31(53)39(61)45(67)40(62)32(25)54)26-33(55)41(63)46(68)42(64)34(26)56/h1-10,69-71H,11-12H2
InChIKeySTEFQEMTDMSTDB-UHFFFAOYSA-N
XLogP12.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.63
LogP ≤ 512.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(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-(3,4,5-Trifluorophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-10-carboxylic acid
CID 24873747
[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[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
[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-[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
CID 102228865
[[16-[Bis(2,3,4,5,6-pentafluorophenyl)-trimethylsilyloxymethyl]-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)methoxy]-trimethylsilane
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
CID 11549210
1-[2-[(4-Fluorophenyl)methylamino]-1-naphthalen-2-ylethyl]cyclohexan-1-ol
CID 11560657
(1RS,2SR)-1-(4-fluorophenyl)-2-((1-naphthalenylmethyl)amino)-3-(4-(trifluoromethyl)phenyl)-1-propanol
CID 22261590
2,2,2-trifluoro-N-[2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is OC(c1cc2ccccc2c2c1CNCc1c(C(O)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc3ccccc3c1-2)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [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?
The InChIKey is STEFQEMTDMSTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H17F20NO2/c49-27-23(28(50)36(58)43(65)35(27)57)47(70,24-29(51)37(59)44(66)38(60)30(24)52)19-9-13-5-1-3-7-15(13)21-17(19)11-69-12-18-20(10-14-6-2-4-8-16(14)22(18)21)48(71,25-31(53)39(61)45(67)40(62)32(25)54)26-33(55)41(63)46(68)42(64)34(26)56/h1-10,69-71H,11-12H2.
What are the key properties of [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?
[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 has a molecular weight of 1019.63 g/mol, XLogP of 12.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 24851297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).