(3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide

C52H38BrF6NO2 — CID 70680490

IUPAC(3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide
SMILESFc1cc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5cc(F)c(F)c(F)c5)cc5ccccc5c4-3)C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc(F)c1F.[Br-]
InChIInChI=1S/C52H38F6NO2.BrH/c53-43-21-35(22-44(54)51(43)57)39-19-33-15-7-9-17-37(33)49-41(39)25-59(27-47(60-29-31-11-3-1-4-12-31)48(28-59)61-30-32-13-5-2-6-14-32)26-42-40(36-23-45(55)52(58)46(56)24-36)20-34-16-8-10-18-38(34)50(42)49;/h1-24,47-48H,25-30H2;1H/q+1;/p-1/t47-,48-;/m1./s1
InChIKeyASDVXSXHJYKOFD-YQGNRGSNSA-M
MW902.77 g/mol
LogP9.85
Rot. Bonds8

About (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide

(3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide (PubChem CID 70680490) has the molecular formula C52H38BrF6NO2 and a molecular weight of 902.77 g/mol. Its IUPAC name is (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide.

Molecular Properties

Compound Name(3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide
PubChem CID70680490
Molecular FormulaC52H38BrF6NO2
Molecular Weight902.77 g/mol
Exact Mass901.20
IUPAC Name(3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide
SMILESFc1cc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5cc(F)c(F)c(F)c5)cc5ccccc5c4-3)C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc(F)c1F.[Br-]
InChIInChI=1S/C52H38F6NO2.BrH/c53-43-21-35(22-44(54)51(43)57)39-19-33-15-7-9-17-37(33)49-41(39)25-59(27-47(60-29-31-11-3-1-4-12-31)48(28-59)61-30-32-13-5-2-6-14-32)26-42-40(36-23-45(55)52(58)46(56)24-36)20-34-16-8-10-18-38(34)50(42)49;/h1-24,47-48H,25-30H2;1H/q+1;/p-1/t47-,48-;/m1./s1
InChIKeyASDVXSXHJYKOFD-YQGNRGSNSA-M
XLogP9.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.77
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide with MolForge

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Related Compounds

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CID 44597114
[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
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CID 70680494
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N,N-dibenzyl-2-[3-(2,4-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
CID 90964214
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Frequently Asked Questions

What is the IUPAC name of (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide?
The IUPAC name of (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide (CID 70680490) is (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide.
What is the SMILES notation for (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide?
The canonical SMILES for (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide is Fc1cc(-c2cc3ccccc3c3c2C[N+]2(Cc4c(-c5cc(F)c(F)c(F)c5)cc5ccccc5c4-3)C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2)cc(F)c1F.[Br-].
What is the InChIKey of (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide?
The InChIKey is ASDVXSXHJYKOFD-YQGNRGSNSA-M. The full InChI is InChI=1S/C52H38F6NO2.BrH/c53-43-21-35(22-44(54)51(43)57)39-19-33-15-7-9-17-37(33)49-41(39)25-59(27-47(60-29-31-11-3-1-4-12-31)48(28-59)61-30-32-13-5-2-6-14-32)26-42-40(36-23-45(55)52(58)46(56)24-36)20-34-16-8-10-18-38(34)50(42)49;/h1-24,47-48H,25-30H2;1H/q+1;/p-1/t47-,48-;/m1./s1.
What are the key properties of (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide?
(3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide has a molecular weight of 902.77 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'R)-3',4'-bis(phenylmethoxy)-10,16-bis(3,4,5-trifluorophenyl)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'-azolidin-1-ium] bromide is sourced from PubChem (CID 70680490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).