11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C111H93IrN4O3S+ — CID 158219071

IUPAC11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2cc3c(C)c4ccccc4c(C)c3cn2)cc(C)c1.[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2c(c1)C[n+]1cc3cc4ccccc4cc3cc1-2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C45H27NS.C23H20N.C20H14N.C13H24O2.C10H8NO.Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-14-9-15(2)11-18(10-14)23-12-21-16(3)19-7-5-6-8-20(19)17(4)22(21)13-24-23;1-2-6-15-10-18-13-21-12-16-7-3-4-8-19(16)20(21)11-17(18)9-14(15)5-1;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;/h1-27H;5-10,12-13H,1-4H3;1-11,13H,12H2;9-11,14H,5-8H2,1-4H3;1-6H,7H2;/q;-1;+1;;+1;
InChIKeyHBAKGLOIRNPWEG-UHFFFAOYSA-N
MW1755.27 g/mol
LogP28.81
Rot. Bonds11

About 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 158219071) has the molecular formula C111H93IrN4O3S+ and a molecular weight of 1755.27 g/mol. Its IUPAC name is 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID158219071
Molecular FormulaC111H93IrN4O3S+
Molecular Weight1755.27 g/mol
Exact Mass1754.66
IUPAC Name11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2cc3c(C)c4ccccc4c(C)c3cn2)cc(C)c1.[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2c(c1)C[n+]1cc3cc4ccccc4cc3cc1-2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C45H27NS.C23H20N.C20H14N.C13H24O2.C10H8NO.Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-14-9-15(2)11-18(10-14)23-12-21-16(3)19-7-5-6-8-20(19)17(4)22(21)13-24-23;1-2-6-15-10-18-13-21-12-16-7-3-4-8-19(16)20(21)11-17(18)9-14(15)5-1;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;/h1-27H;5-10,12-13H,1-4H3;1-11,13H,12H2;9-11,14H,5-8H2,1-4H3;1-6H,7H2;/q;-1;+1;;+1;
InChIKeyHBAKGLOIRNPWEG-UHFFFAOYSA-N
XLogP28.81
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001755.27
LogP ≤ 528.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 157618272
Lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dipropylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-4-propylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);bis(pentane-2,4-dione);quinolin-1-ium-8-olate
CID 157781118
4-(3-Tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 159233482
2,3-Dimethyl-4-propan-2-ylquinoline;1,3-dimethyl-4-propan-2-ylquinolin-2-one;2-ethyl-3-methyl-4-propan-2-ylquinoline;3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;2-methyl-3-propan-2-yl-1-benzothiophene;3-methyl-4-propan-2-ylisoquinoline;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;9-propan-2-ylacridine;9-propan-2-ylanthracene;9-propan-2-yl-1,2,3,4-tetrahydroacridine
CID 157131837
3-(3-Dibenzothiophen-4-ylphenyl)-9-phenylcarbazole;3-(4-dibenzothiophen-4-ylphenyl)-9-phenylcarbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene;tri(quinolin-8-yloxy)alumane
CID 157191773
CID 157211550
CID 157211550
2,7-Di(dibenzothiophen-4-yl)-9-phenylcarbazole;methane;9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;tri(quinolin-8-yloxy)alumane
CID 157297227
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenyl-2H-naphthalen-2-ide;2-phenylquinoline;platinum
CID 157323567
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3,7,8,12,13,17,18-heptaethyl-2-methyl-1,20-dihydroporphyrin;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;2-phenylquinoline;platinum
CID 157611797
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;platinum
CID 157645442
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;2-phenylquinoline;platinum
CID 157647383
2-(3H-1-benzothiophen-3-id-2-yl)-1-methanidylpyridin-1-ium;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2,3,7,8,12,13,18-heptaethyl-17-methyl-1,20-dihydroporphyrin;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;2-phenylquinoline;platinum
CID 157796940

Frequently Asked Questions

What is the IUPAC name of 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 158219071) is 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2cc3c(C)c4ccccc4c(C)c3cn2)cc(C)c1.[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2c(c1)C[n+]1cc3cc4ccccc4cc3cc1-2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.
What is the InChIKey of 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is HBAKGLOIRNPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS.C23H20N.C20H14N.C13H24O2.C10H8NO.Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-14-9-15(2)11-18(10-14)23-12-21-16(3)19-7-5-6-8-20(19)17(4)22(21)13-24-23;1-2-6-15-10-18-13-21-12-16-7-3-4-8-19(16)20(21)11-17(18)9-14(15)5-1;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;/h1-27H;5-10,12-13H,1-4H3;1-11,13H,12H2;9-11,14H,5-8H2,1-4H3;1-6H,7H2;/q;-1;+1;;+1;.
What are the key properties of 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 1755.27 g/mol, XLogP of 28.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 158219071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).