16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium

C191H166Ir4N12-3 — CID 157264745

IUPAC16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC(C)Cc1cccc(-c2[c-]cccc2)n1.CC1(C)C2Cc3cc4[n+](cc3C1C2)Cc1cc2c(cc1-4)CCCC2.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1c2c(cc3c1C[n+]1cc4c(cc1-3)C1CCC4C1)CCCC2.c1ccc2c(c1)C[n+]1ccccc1-2
InChIInChI=1S/C45H36N3.C23H26N.C21H22N.2C18H14N.C17H12N.C15H16N.C12H10N.2C11H8N.4Ir/c1-4-10-40(11-5-1)43-25-22-34(31-46-43)16-19-37-28-38(20-17-35-23-26-44(47-32-35)41-12-6-2-7-13-41)30-39(29-37)21-18-36-24-27-45(48-33-36)42-14-8-3-9-15-42;1-23(2)18-8-16-10-22-19-9-15-6-4-3-5-14(15)7-17(19)12-24(22)13-20(16)21(23)11-18;1-2-4-14-9-19-17(7-13(14)3-1)11-22-12-20-16-6-5-15(8-16)18(20)10-21(19)22;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-12(2)11-14-9-6-10-15(16-14)13-7-4-3-5-8-13;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-10,12,14,22-33H,16-21H2;7,9-10,13,18,21H,3-6,8,11-12H2,1-2H3;7,9-10,12,15-16H,1-6,8,11H2;2-10,12-13H,1H3;2-8,10-13H,1H3;1-9,11-13H;3-7,9-10,12H,11H2,1-2H3;1-8H,9H2;2*1-6,8-9H;;;;/q-3;2*+1;4*-1;+1;2*-1;;;;+3
InChIKeyUZFVCTWJZSVVNX-UHFFFAOYSA-N
MW3398.38 g/mol
LogP42.54
Rot. Bonds23

About 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium

16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 157264745) has the molecular formula C191H166Ir4N12-3 and a molecular weight of 3398.38 g/mol. Its IUPAC name is 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID157264745
Molecular FormulaC191H166Ir4N12-3
Molecular Weight3398.38 g/mol
Exact Mass3399.19
IUPAC Name16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC(C)Cc1cccc(-c2[c-]cccc2)n1.CC1(C)C2Cc3cc4[n+](cc3C1C2)Cc1cc2c(cc1-4)CCCC2.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1c2c(cc3c1C[n+]1cc4c(cc1-3)C1CCC4C1)CCCC2.c1ccc2c(c1)C[n+]1ccccc1-2
InChIInChI=1S/C45H36N3.C23H26N.C21H22N.2C18H14N.C17H12N.C15H16N.C12H10N.2C11H8N.4Ir/c1-4-10-40(11-5-1)43-25-22-34(31-46-43)16-19-37-28-38(20-17-35-23-26-44(47-32-35)41-12-6-2-7-13-41)30-39(29-37)21-18-36-24-27-45(48-33-36)42-14-8-3-9-15-42;1-23(2)18-8-16-10-22-19-9-15-6-4-3-5-14(15)7-17(19)12-24(22)13-20(16)21(23)11-18;1-2-4-14-9-19-17(7-13(14)3-1)11-22-12-20-16-6-5-15(8-16)18(20)10-21(19)22;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-12(2)11-14-9-6-10-15(16-14)13-7-4-3-5-8-13;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-10,12,14,22-33H,16-21H2;7,9-10,13,18,21H,3-6,8,11-12H2,1-2H3;7,9-10,12,15-16H,1-6,8,11H2;2-10,12-13H,1H3;2-8,10-13H,1H3;1-9,11-13H;3-7,9-10,12H,11H2,1-2H3;1-8H,9H2;2*1-6,8-9H;;;;/q-3;2*+1;4*-1;+1;2*-1;;;;+3
InChIKeyUZFVCTWJZSVVNX-UHFFFAOYSA-N
XLogP42.54
TPSA127.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms207
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003398.38
LogP ≤ 542.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium with MolForge

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Related Compounds

10,10-dimethyl-5-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;hexakis(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;N-phenyl-6-phenyl-N-(6-phenyl-2-pyridinyl)pyridin-2-amine;2-phenyl-5-[2-[2-[2-(6-phenyl-3-pyridinyl)ethyl]-4-[2-[3-(2H-pyridin-1-ium-2-id-1-yl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]pyridine;bis(2-phenylpyridine);platinum(2+);5-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 157457612
16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;4-hydroxypent-3-en-2-one;iridium(3+);1-phenylisoquinoline;N-phenyl-6-phenyl-N-(6-phenyl-2-pyridinyl)pyridin-2-amine;platinum;platinum(2+);6H-pyrido[2,1-a]isoindol-5-ium
CID 160965063
16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium(3+);6-(2-methanidylphenyl)-N-[6-(2-methanidylphenyl)-2-pyridinyl]-N-phenylpyridin-2-amine;1-phenylisoquinoline;2-phenyl-5-[2-[2-[2-(6-phenyl-3-pyridinyl)ethyl]-4-[2-(3-pyridin-1-ium-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine;platinum;platinum(2+);6H-pyrido[2,1-a]isoindol-5-ium
CID 159129315
tetrakis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;4-methyl-2-phenylpyrimidine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 159180309
4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;bis(4-hydroxypent-3-en-2-one);bis(iridium);iridium(3+);2-(2H-naphthalen-2-id-1-yl)benzotriazole;1-phenylisoquinoline;N-phenyl-6-phenyl-N-(6-phenyl-2-pyridinyl)pyridin-2-amine;2-phenylpyridine;platinum;platinum(2+)
CID 158755785
[4-cyclopentyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-dimethyl-phenylgermane;(4-cyclopentyl-6-phenyl-3-pyridinyl)-dimethyl-phenylgermane;dimethyl-(4-methyl-6-phenyl-3-pyridinyl)-phenylgermane;dimethyl-[4-(2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-phenylgermane;dimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]-phenylgermane;pentakis(iridium);pentakis(2-phenylpyridine)
CID 161009253
2,3-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;3,8-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium;tris(iridium);1-methyl-6H-pyrido[2,1-a]isoindol-5-ium;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium
CID 160735816
iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 164776191
iridium;tris(iridium(3+));1-(2-methylphenyl)-4-phenylbenzene-5-ide;2-methyl-1-phenyl-4-phenylbenzene-5-ide;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine)
CID 159856319
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 161374676
tetrakis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;5-(2-methylpropyl)-2-phenylpyridine
CID 159542369

Frequently Asked Questions

What is the IUPAC name of 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium (CID 157264745) is 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium is CC(C)Cc1cccc(-c2[c-]cccc2)n1.CC1(C)C2Cc3cc4[n+](cc3C1C2)Cc1cc2c(cc1-4)CCCC2.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccccc1-c1ccc(-c2[c-]cccc2)nc1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1c2c(cc3c1C[n+]1cc4c(cc1-3)C1CCC4C1)CCCC2.c1ccc2c(c1)C[n+]1ccccc1-2.
What is the InChIKey of 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is UZFVCTWJZSVVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N3.C23H26N.C21H22N.2C18H14N.C17H12N.C15H16N.C12H10N.2C11H8N.4Ir/c1-4-10-40(11-5-1)43-25-22-34(31-46-43)16-19-37-28-38(20-17-35-23-26-44(47-32-35)41-12-6-2-7-13-41)30-39(29-37)21-18-36-24-27-45(48-33-36)42-14-8-3-9-15-42;1-23(2)18-8-16-10-22-19-9-15-6-4-3-5-14(15)7-17(19)12-24(22)13-20(16)21(23)11-18;1-2-4-14-9-19-17(7-13(14)3-1)11-22-12-20-16-6-5-15(8-16)18(20)10-21(19)22;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-18(19-13-16)15-8-3-2-4-9-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-12(2)11-14-9-6-10-15(16-14)13-7-4-3-5-8-13;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-10,12,14,22-33H,16-21H2;7,9-10,13,18,21H,3-6,8,11-12H2,1-2H3;7,9-10,12,15-16H,1-6,8,11H2;2-10,12-13H,1H3;2-8,10-13H,1H3;1-9,11-13H;3-7,9-10,12H,11H2,1-2H3;1-8H,9H2;2*1-6,8-9H;;;;/q-3;2*+1;4*-1;+1;2*-1;;;;+3.
What are the key properties of 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium?
16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 3398.38 g/mol, XLogP of 42.54, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azoniahexacyclo[17.2.1.02,18.04,16.05,14.07,12]docosa-2,4(16),5(14),6,12,17-hexaene;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenylpyridine;21,21-dimethyl-4-azoniahexacyclo[18.1.1.02,18.04,16.06,15.08,13]docosa-2,4(16),6(15),7,13,17-hexaene;tris(iridium);iridium(3+);4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 157264745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).