10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide

C44H38BrF6NO4 — CID 11354867

IUPAC10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide
SMILESFc1cc(-c2cc3ccccc3c3c2C[N+]2(CCOCCOCCOCCOCC2)Cc2c(-c4cc(F)c(F)c(F)c4)cc4ccccc4c2-3)cc(F)c1F.[Br-]
InChIInChI=1S/C44H38F6NO4.BrH/c45-37-21-29(22-38(46)43(37)49)33-19-27-5-1-3-7-31(27)41-35(33)25-51(9-11-52-13-15-54-17-18-55-16-14-53-12-10-51)26-36-34(30-23-39(47)44(50)40(48)24-30)20-28-6-2-4-8-32(28)42(36)41;/h1-8,19-24H,9-18,25-26H2;1H/q+1;/p-1
InChIKeyBYYCMZQQKSHXLO-UHFFFAOYSA-M
MW838.68 g/mol
LogP6.74
Rot. Bonds2

About 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide

10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide (PubChem CID 11354867) has the molecular formula C44H38BrF6NO4 and a molecular weight of 838.68 g/mol. Its IUPAC name is 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide.

Molecular Properties

Compound Name10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide
PubChem CID11354867
Molecular FormulaC44H38BrF6NO4
Molecular Weight838.68 g/mol
Exact Mass837.19
IUPAC Name10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide
SMILESFc1cc(-c2cc3ccccc3c3c2C[N+]2(CCOCCOCCOCCOCC2)Cc2c(-c4cc(F)c(F)c(F)c4)cc4ccccc4c2-3)cc(F)c1F.[Br-]
InChIInChI=1S/C44H38F6NO4.BrH/c45-37-21-29(22-38(46)43(37)49)33-19-27-5-1-3-7-31(27)41-35(33)25-51(9-11-52-13-15-54-17-18-55-16-14-53-12-10-51)26-36-34(30-23-39(47)44(50)40(48)24-30)20-28-6-2-4-8-32(28)42(36)41;/h1-8,19-24H,9-18,25-26H2;1H/q+1;/p-1
InChIKeyBYYCMZQQKSHXLO-UHFFFAOYSA-M
XLogP6.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide with MolForge

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Related Compounds

10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]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'-azocan-1-ium]
CID 88960290
10',16'-bis(3,4,5-trifluorophenyl)-13,13'-spirobi[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]
CID 5095840
1',2',10',11'-tetramethyl-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-13,6'-5,7-dihydrobenzo[d][2]benzazepin-6-ium]
CID 59193688
spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide
CID 11744268
spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene]
CID 11744269
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[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]
CID 101243212
CID 88940634
CID 88940634
10-(3,4-difluorocyclopenta-1,3-dien-1-yl)-1',2',9',10'-tetramethyl-16-(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-13,5'-6H-phenanthridin-5-ium]
CID 143286893
1,3-difluoro-2-(3,4,5-trifluorophenyl)naphthalene
CID 145488519
10,16-dimethylspiro[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'-azepan-1-ium]
CID 58321081
4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide
CID 44659271
13,13-dibutyl-10,16-bis(2-fluorophenyl)-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 bromide
CID 158038818

Frequently Asked Questions

What is the IUPAC name of 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide?
The IUPAC name of 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide (CID 11354867) is 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide.
What is the SMILES notation for 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide?
The canonical SMILES for 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide is Fc1cc(-c2cc3ccccc3c3c2C[N+]2(CCOCCOCCOCCOCC2)Cc2c(-c4cc(F)c(F)c(F)c4)cc4ccccc4c2-3)cc(F)c1F.[Br-].
What is the InChIKey of 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide?
The InChIKey is BYYCMZQQKSHXLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H38F6NO4.BrH/c45-37-21-29(22-38(46)43(37)49)33-19-27-5-1-3-7-31(27)41-35(33)25-51(9-11-52-13-15-54-17-18-55-16-14-53-12-10-51)26-36-34(30-23-39(47)44(50)40(48)24-30)20-28-6-2-4-8-32(28)42(36)41;/h1-8,19-24H,9-18,25-26H2;1H/q+1;/p-1.
What are the key properties of 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide?
10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide has a molecular weight of 838.68 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-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] bromide is sourced from PubChem (CID 11354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).