8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine

C108H84Ir2N10O2S — CID 157080249

IUPAC8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine
SMILESC1=CC2C=Cn3c4[n+](c5ccccc53)CC(=C1)C42.C1=CC2c3ccccc3-n3c4[n+](c5ccccc53)CC(=C1)C42.C1=CCC2C(=C1)C[n+]1c2n(-c2ccccc2)c2ccccc21.CC(=O)C=C(C)O.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H15N2.C20H17N2.C19H13N2.C17H10NS.C16H13N2.C11H8N.C5H8O2.2Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-11,15,19H,12H2;1-10,12-13,17H,11,14H2;1-9,11-14H;1-7,9-11H;1-9,11,15H,10H2;1-6,8-9H;3,6H,1-2H3;;/q2*+1;2*-1;+1;-1;;;
InChIKeyFGFXQRPRWOZUDP-UHFFFAOYSA-N
MW1970.43 g/mol
LogP23.12
Rot. Bonds6

About 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine

8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine (PubChem CID 157080249) has the molecular formula C108H84Ir2N10O2S and a molecular weight of 1970.43 g/mol. Its IUPAC name is 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine.

Molecular Properties

Compound Name8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine
PubChem CID157080249
Molecular FormulaC108H84Ir2N10O2S
Molecular Weight1970.43 g/mol
Exact Mass1970.58
IUPAC Name8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine
SMILESC1=CC2C=Cn3c4[n+](c5ccccc53)CC(=C1)C42.C1=CC2c3ccccc3-n3c4[n+](c5ccccc53)CC(=C1)C42.C1=CCC2C(=C1)C[n+]1c2n(-c2ccccc2)c2ccccc21.CC(=O)C=C(C)O.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C20H15N2.C20H17N2.C19H13N2.C17H10NS.C16H13N2.C11H8N.C5H8O2.2Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-11,15,19H,12H2;1-10,12-13,17H,11,14H2;1-9,11-14H;1-7,9-11H;1-9,11,15H,10H2;1-6,8-9H;3,6H,1-2H3;;/q2*+1;2*-1;+1;-1;;;
InChIKeyFGFXQRPRWOZUDP-UHFFFAOYSA-N
XLogP23.12
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001970.43
LogP ≤ 523.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine with MolForge

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Related Compounds

2-(4-anthracen-9-yl-2H-naphthalen-2-id-1-yl)pyridine;1-(3H-1-benzothiophen-3-id-2-yl)-4-naphthalen-1-ylisoquinoline;tetrakis(4-hydroxypent-3-en-2-one);2-(3-methyl-4-naphthalen-1-ylbenzene-6-id-1-yl)pyridine;2-methyl-6-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine;bis(2-(4-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)-1-phenylimidazole);platinum;bis(platinum(2+));9-[10-(4-pyridin-2-ylbenzene-5-id-1-yl)anthracen-9-yl]carbazole;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 157709218
7-tert-butyl-10-(trifluoromethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);1,5-difluoro-4-hydroxypent-3-en-2-one;7,10-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;10-fluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;bis(iridium(3+))
CID 157983929
3-cyclohexyl-6-fluoro-2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;1,5-difluoro-4-hydroxypent-3-en-2-one;10-fluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);2-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;9-methyl-11-(trifluoromethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;11-(trifluoromethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 162163132
bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);2-(3H-dibenzothiophen-3-id-4-yl)quinoline;tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);9-methyl-1-quinolin-2-yl-2H-carbazol-2-ide;tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 162192512
3-[2-(3-Carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 58059115
1,6-Bis(indolo[1,2-a]benzimidazol-10-yl)-[1]benzothiolo[2,3-c]pyridine
CID 139407471
8-Phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene
CID 144848410
8-[4-(4-Carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaene;8-phenyl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
CID 144848499
(2E)-2-[[5-[naphthalen-2-yl-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)-[5-(N-quinolin-2-ylanilino)thiophen-2-yl]methyl]-2-pyridinyl]amino]thiophen-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 147424984
8-[2-[3-[2-[6-(3-dibenzothiophen-3-ylbenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2,3-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-id-8-yl)phenyl]phenyl]phenyl]-2,3-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium(3+)
CID 153458148
carbanide;10-[2-[3-[2-(2,3-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]-5-[2-[2-(7-phenyldibenzothiophen-3-yl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-2,3-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 153458592
1-[4-[4,6-Di(carbazol-9-yl)-1,3,5-triazin-2-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]-[1]benzothiolo[2,3-c]pyridine
CID 153506123

Frequently Asked Questions

What is the IUPAC name of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine?
The IUPAC name of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine (CID 157080249) is 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine.
What is the SMILES notation for 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine?
The canonical SMILES for 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine is C1=CC2C=Cn3c4[n+](c5ccccc53)CC(=C1)C42.C1=CC2c3ccccc3-n3c4[n+](c5ccccc53)CC(=C1)C42.C1=CCC2C(=C1)C[n+]1c2n(-c2ccccc2)c2ccccc21.CC(=O)C=C(C)O.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine?
The InChIKey is FGFXQRPRWOZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2.C20H17N2.C19H13N2.C17H10NS.C16H13N2.C11H8N.C5H8O2.2Ir/c1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-11,15,19H,12H2;1-10,12-13,17H,11,14H2;1-9,11-14H;1-7,9-11H;1-9,11,15H,10H2;1-6,8-9H;3,6H,1-2H3;;/q2*+1;2*-1;+1;-1;;;.
What are the key properties of 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine?
8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine has a molecular weight of 1970.43 g/mol, XLogP of 23.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-aza-1-azoniahexacyclo[17.2.1.02,7.08,21.09,14.015,20]docosa-1(21),2,4,6,9,11,13,16,18-nonaene;8-aza-1-azoniapentacyclo[13.2.1.02,7.08,17.011,16]octadeca-1(17),2,4,6,9,12,14-heptaene;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);5-phenyl-4a,11-dihydro-4H-isoindolo[2,1-a]benzimidazol-10-ium;1-phenyl-2-phenylbenzimidazole;2-phenylpyridine is sourced from PubChem (CID 157080249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).