bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid

C183H174Ir3N12O10-6 — CID 158698503

IUPACbis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C45H52NO2.C15H14N2O2.2C15H10N.2C13H10N2O2.2C11H8N.3Ir/c2*1-5-9-14-34(7-3)32-47-43-23-19-36(20-24-43)40-29-41(37-21-25-44(26-22-37)48-33-35(8-4)15-10-6-2)31-42(30-40)38-16-13-17-39(28-38)45-18-11-12-27-46-45;1-2-7-17-13-6-4-3-5-10(13)11-8-12(15(18)19)16-9-14(11)17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*11-13,16,18-31,34-35H,5-10,14-15,32-33H2,1-4H3;3-6,8-9H,2,7H2,1H3,(H,18,19);2*1-7,9-11H;2*2-7H,1H3,(H,16,17);2*1-6,8-9H;;;/q2*-1;;2*-1;;;2*-1;;;
InChIKeyGEMGQCZYVAEBRS-UHFFFAOYSA-N
MW3278.13 g/mol
LogP46.12
Rot. Bonds45

About bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid

bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 158698503) has the molecular formula C183H174Ir3N12O10-6 and a molecular weight of 3278.13 g/mol. Its IUPAC name is bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Namebis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid
PubChem CID158698503
Molecular FormulaC183H174Ir3N12O10-6
Molecular Weight3278.13 g/mol
Exact Mass3278.24
IUPAC Namebis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C45H52NO2.C15H14N2O2.2C15H10N.2C13H10N2O2.2C11H8N.3Ir/c2*1-5-9-14-34(7-3)32-47-43-23-19-36(20-24-43)40-29-41(37-21-25-44(26-22-37)48-33-35(8-4)15-10-6-2)31-42(30-40)38-16-13-17-39(28-38)45-18-11-12-27-46-45;1-2-7-17-13-6-4-3-5-10(13)11-8-12(15(18)19)16-9-14(11)17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*11-13,16,18-31,34-35H,5-10,14-15,32-33H2,1-4H3;3-6,8-9H,2,7H2,1H3,(H,18,19);2*1-7,9-11H;2*2-7H,1H3,(H,16,17);2*1-6,8-9H;;;/q2*-1;;2*-1;;;2*-1;;;
InChIKeyGEMGQCZYVAEBRS-UHFFFAOYSA-N
XLogP46.12
TPSA279.62 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003278.13
LogP ≤ 546.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoxaline;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoxaline;2-(4-phenylbenzene-6-id-1-yl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydroquinoxaline;tetrakis(pyridine-2-carboxylic acid);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 157741197
CID 159075298
CID 159075298
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid
CID 159103362
2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-phenyl-3-propan-2-ylquinoline;pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 159528813
2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid
CID 159670999
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoxaline;tetrakis(iridium);2-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5,6,7,8-tetrahydroquinoxaline;2-(4-phenylbenzene-6-id-1-yl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydroquinoxaline;tetrakis(pyridine-2-carboxylic acid)
CID 160164271
3-benzyl-4,5-dimethylpyridine;3,4-dimethyl-5-(naphthalen-1-ylmethyl)pyridine;3,4-dimethyl-5-[(4-nitrophenyl)methyl]pyridine;1-(4,9-dimethylpyrido[3,4-b]indol-1-yl)-3-methylbutan-1-one;3,4-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyridine;4-ethenyl-3,9-dimethylpyrido[3,4-b]indole;4-(furan-2-yl)-3-methylpyridine;4-[(E)-hept-1-enyl]-3-methylpyridine;1-(1-methylindol-2-yl)-2-(9-methylpyrido[3,4-b]indol-4-yl)ethanol;3-methyl-5-(6-methylhept-5-en-2-yl)pyridine;1-methyl-2-(3-methyl-4-pyridinyl)indole;3-methyl-4-(4-nitrophenyl)pyridine;3-methyl-5-pentyl-4-phenylpyridine;4-methyl-5,6,7,8-tetrahydroisoquinoline
CID 161009920
6-cyclohexyl-2-phenylquinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid
CID 161963761
7-(2-Ethyl-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1-[[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methyl]indole-2-carboxylic acid
CID 68942233
8-[3,5-Bis[8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-2-yl]phenyl]-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 87766446
2-[4-[2-[4-[1-[(3-Methyl-2-pyridinyl)oxy]ethenyl]phenyl]-3,4,5,6-tetrakis[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 89223280
Bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid
CID 91867925

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid (CID 158698503) is bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid is CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is GEMGQCZYVAEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H52NO2.C15H14N2O2.2C15H10N.2C13H10N2O2.2C11H8N.3Ir/c2*1-5-9-14-34(7-3)32-47-43-23-19-36(20-24-43)40-29-41(37-21-25-44(26-22-37)48-33-35(8-4)15-10-6-2)31-42(30-40)38-16-13-17-39(28-38)45-18-11-12-27-46-45;1-2-7-17-13-6-4-3-5-10(13)11-8-12(15(18)19)16-9-14(11)17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2*11-13,16,18-31,34-35H,5-10,14-15,32-33H2,1-4H3;3-6,8-9H,2,7H2,1H3,(H,18,19);2*1-7,9-11H;2*2-7H,1H3,(H,16,17);2*1-6,8-9H;;;/q2*-1;;2*-1;;;2*-1;;;.
What are the key properties of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid?
bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 3278.13 g/mol, XLogP of 46.12, 45 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);tris(iridium);bis(9-methylpyrido[3,4-b]indole-3-carboxylic acid);bis(1-phenylisoquinoline);bis(2-phenylpyridine);9-propylpyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 158698503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).