1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium

C66H46F3N6S3+5 — CID 160658357

IUPAC1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium
SMILESFC(F)(F)c1ccc2[n+](c1)Cc1c-2sc2ccccc12.N#Cc1ccc2[n+](c1)Cc1ccccc1-2.c1cc2c3c(c1)ccc1ccc[n+](c13)C2.c1cc[n+]2c(c1)-c1sc3ccccc3c1C2.c1cc[n+]2c(c1)-c1sccc1C2
InChIInChI=1S/C15H9F3NS.C14H10NS.C14H10N.C13H9N2.C10H8NS/c16-15(17,18)9-5-6-12-14-11(8-19(12)7-9)10-3-1-2-4-13(10)20-14;1-2-7-13-10(5-1)11-9-15-8-4-3-6-12(15)14(11)16-13;1-3-10-6-7-11-5-2-8-15-9-12(4-1)13(10)14(11)15;14-7-10-5-6-13-12-4-2-1-3-11(12)9-15(13)8-10;1-2-5-11-7-8-4-6-12-10(8)9(11)3-1/h1-7H,8H2;1-8H,9H2;1-8H,9H2;1-6,8H,9H2;1-6H,7H2/q5*+1
InChIKeyBDYVUZVZBYUXAG-UHFFFAOYSA-N
MW1076.33 g/mol
LogP14.03
Rot. Bonds

About 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium

1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium (PubChem CID 160658357) has the molecular formula C66H46F3N6S3+5 and a molecular weight of 1076.33 g/mol. Its IUPAC name is 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium.

Molecular Properties

Compound Name1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium
PubChem CID160658357
Molecular FormulaC66H46F3N6S3+5
Molecular Weight1076.33 g/mol
Exact Mass1075.29
IUPAC Name1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium
SMILESFC(F)(F)c1ccc2[n+](c1)Cc1c-2sc2ccccc12.N#Cc1ccc2[n+](c1)Cc1ccccc1-2.c1cc2c3c(c1)ccc1ccc[n+](c13)C2.c1cc[n+]2c(c1)-c1sc3ccccc3c1C2.c1cc[n+]2c(c1)-c1sccc1C2
InChIInChI=1S/C15H9F3NS.C14H10NS.C14H10N.C13H9N2.C10H8NS/c16-15(17,18)9-5-6-12-14-11(8-19(12)7-9)10-3-1-2-4-13(10)20-14;1-2-7-13-10(5-1)11-9-15-8-4-3-6-12(15)14(11)16-13;1-3-10-6-7-11-5-2-8-15-9-12(4-1)13(10)14(11)15;14-7-10-5-6-13-12-4-2-1-3-11(12)9-15(13)8-10;1-2-5-11-7-8-4-6-12-10(8)9(11)3-1/h1-7H,8H2;1-8H,9H2;1-8H,9H2;1-6,8H,9H2;1-6H,7H2/q5*+1
InChIKeyBDYVUZVZBYUXAG-UHFFFAOYSA-N
XLogP14.03
TPSA43.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.33
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium with MolForge

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Related Compounds

7,12-Dinaphthalen-2-yl-3-phenylbenzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile;9-(7,12-diphenylbenzo[k]fluoranthen-3-yl)carbazole;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]indolizine;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-phenylthiophene;7,12-diphenyl-3-[4-(trifluoromethyl)phenyl]benzo[k]fluoranthene;3-naphthalen-2-yl-7,12-bis(2-phenylphenyl)benzo[k]fluoranthene;2-(3-pyren-1-yl-7-pyridin-2-ylbenzo[k]fluoranthen-12-yl)pyridine
CID 158183349
CID 159474784
CID 159474784
1,10-Dimethylbenzo[h]quinolin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium;1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-1-ium;2-methyl-3-phenylisoquinolin-2-ium
CID 159539756
7,12-Bis(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]benzo[k]fluoranthene;4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile;9-(7,12-diphenylbenzo[k]fluoranthen-3-yl)carbazole;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1-benzothiophene;2-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]indolizine;7,12-diphenyl-3-[4-(trifluoromethyl)phenyl]benzo[k]fluoranthene;3-phenanthren-9-yl-7,12-diphenylbenzo[k]fluoranthene;2-(3-pyren-1-yl-7-pyridin-2-ylbenzo[k]fluoranthen-12-yl)pyridine
CID 159952650
4,7-Bis[2-(4-fluorophenyl)ethynyl]-2,1,3-benzothiadiazole;2,7-bis[2-(4-fluorophenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole;5,8-bis[2-(4-fluorophenyl)ethynyl]quinoline;4,7-bis[2-(4-methylphenyl)ethynyl]-2,1,3-benzothiadiazole;5,8-bis[2-(4-methylphenyl)ethynyl]quinoline;4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole;5,8-bis(2-phenylethynyl)quinoline;7-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2,1,3-benzothiadiazole;7-[2-(4-methylphenyl)ethynyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole;8-[2-(4-methylphenyl)ethynyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]quinoline
CID 160088119
2-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-methyl-1,3-thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-methyl-1,3-thiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
CID 160275332
20-(1-Benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161215459
9-[3-[4,6-Bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-7-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 126632444
9-[3-[4,7-Bis[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinolin-5-yl]phenyl]-3-dibenzothiophen-2-ylcarbazole
CID 126632449
2,6-Bis[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3,4,5-tripyridin-3-ylbenzonitrile
CID 137517570
27-Phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene
CID 154992207
2-[5-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-carbazol-1-id-2-yl]-1,3-benzothiazole;2-[6-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-carbazol-1-id-2-yl]-1,3-benzothiazole;2-[7-phenyl-9-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-carbazol-1-id-2-yl]-1,3-benzothiazole;tetrakis(platinum(2+));2-[9-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-carbazol-1-id-2-yl]-1,3-benzothiazole
CID 157050617

Frequently Asked Questions

What is the IUPAC name of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium?
The IUPAC name of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium (CID 160658357) is 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium.
What is the SMILES notation for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium?
The canonical SMILES for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium is FC(F)(F)c1ccc2[n+](c1)Cc1c-2sc2ccccc12.N#Cc1ccc2[n+](c1)Cc1ccccc1-2.c1cc2c3c(c1)ccc1ccc[n+](c13)C2.c1cc[n+]2c(c1)-c1sc3ccccc3c1C2.c1cc[n+]2c(c1)-c1sccc1C2.
What is the InChIKey of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium?
The InChIKey is BDYVUZVZBYUXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3NS.C14H10NS.C14H10N.C13H9N2.C10H8NS/c16-15(17,18)9-5-6-12-14-11(8-19(12)7-9)10-3-1-2-4-13(10)20-14;1-2-7-13-10(5-1)11-9-15-8-4-3-6-12(15)14(11)16-13;1-3-10-6-7-11-5-2-8-15-9-12(4-1)13(10)14(11)15;14-7-10-5-6-13-12-4-2-1-3-11(12)9-15(13)8-10;1-2-5-11-7-8-4-6-12-10(8)9(11)3-1/h1-7H,8H2;1-8H,9H2;1-8H,9H2;1-6,8H,9H2;1-6H,7H2/q5*+1.
What are the key properties of 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium?
1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium has a molecular weight of 1076.33 g/mol, XLogP of 14.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene;11H-[1]benzothiolo[2,3-a]indolizin-10-ium;6H-pyrido[2,1-a]isoindol-5-ium-3-carbonitrile;4H-thieno[2,3-a]indolizin-5-ium;8-(trifluoromethyl)-11H-[1]benzothiolo[2,3-a]indolizin-10-ium is sourced from PubChem (CID 160658357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).