4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid

C119H93Ir4N7O9-2 — CID 160629601

IUPAC4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid
SMILESCc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1ccc(-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2)c(C)n1.Cc1ccnc(C(=O)O)c1.O=C(O)c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc3c2oc2ccccc23)ccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C31H18NO.C26H19N2.C20H14N.C19H12N.C7H7NO2.C6H5NO2.2C5H8O2.4Ir/c1-2-7-23-20(6-1)16-17-27-25(23)18-19-32-30(27)22-14-12-21(13-15-22)24-9-5-10-28-26-8-3-4-11-29(26)33-31(24)28;1-17-7-13-22(18(2)28-17)20-8-10-21(11-9-20)26-25-14-12-19-5-3-4-6-23(19)24(25)15-16-27-26;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-5-2-3-8-6(4-5)7(9)10;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h1-14,16-19H;3-10,12-16H,1-2H3;2-6,8-13H,1H3;1-7,9-13H;2-4H,1H3,(H,9,10);1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+2
InChIKeyYZXPHDUPPMKXEZ-UHFFFAOYSA-P
MW2533.96 g/mol
LogP28.86
Rot. Bonds10

About 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid

4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid (PubChem CID 160629601) has the molecular formula C119H93Ir4N7O9-2 and a molecular weight of 2533.96 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid
PubChem CID160629601
Molecular FormulaC119H93Ir4N7O9-2
Molecular Weight2533.96 g/mol
Exact Mass2535.56
IUPAC Name4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid
SMILESCc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1ccc(-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2)c(C)n1.Cc1ccnc(C(=O)O)c1.O=C(O)c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc3c2oc2ccccc23)ccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C31H18NO.C26H19N2.C20H14N.C19H12N.C7H7NO2.C6H5NO2.2C5H8O2.4Ir/c1-2-7-23-20(6-1)16-17-27-25(23)18-19-32-30(27)22-14-12-21(13-15-22)24-9-5-10-28-26-8-3-4-11-29(26)33-31(24)28;1-17-7-13-22(18(2)28-17)20-8-10-21(11-9-20)26-25-14-12-19-5-3-4-6-23(19)24(25)15-16-27-26;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-5-2-3-8-6(4-5)7(9)10;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h1-14,16-19H;3-10,12-16H,1-2H3;2-6,8-13H,1H3;1-7,9-13H;2-4H,1H3,(H,9,10);1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+2
InChIKeyYZXPHDUPPMKXEZ-UHFFFAOYSA-P
XLogP28.86
TPSA261.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002533.96
LogP ≤ 528.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-Dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319870
2-[4-[2-[3,5-Bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319985
2-[3-Dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153320037
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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile
CID 157107775
8-[2-[2-[3-Methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]phenyl]-4-[4-[8-[2-[2-[3-methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;8-[2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-4-[4-[8-[2-[5-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;8-[2-[6-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]-4-[4-[8-[2-[6-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 157196051
2-[4-[2-[3,5-Bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+))
CID 157239422
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;bis(pyridine-2-carboxylic acid);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 157540889
2-(3,4-Diphenylbenzene-6-id-1-yl)-5-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum(2+);pyridine-2-carboxylic acid
CID 157715994
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;4-(2H-dibenzofuran-2-id-3-yl)-7-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;4-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium)
CID 157731989
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
tetrakis(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
CID 157763976
CID 158271143
CID 158271143

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid (CID 160629601) is 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid is Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1ccc(-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2)c(C)n1.Cc1ccnc(C(=O)O)c1.O=C(O)c1ccccn1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2cccc3c2oc2ccccc23)ccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.
What is the InChIKey of 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid?
The InChIKey is YZXPHDUPPMKXEZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H18NO.C26H19N2.C20H14N.C19H12N.C7H7NO2.C6H5NO2.2C5H8O2.4Ir/c1-2-7-23-20(6-1)16-17-27-25(23)18-19-32-30(27)22-14-12-21(13-15-22)24-9-5-10-28-26-8-3-4-11-29(26)33-31(24)28;1-17-7-13-22(18(2)28-17)20-8-10-21(11-9-20)26-25-14-12-19-5-3-4-6-23(19)24(25)15-16-27-26;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-5-2-3-8-6(4-5)7(9)10;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h1-14,16-19H;3-10,12-16H,1-2H3;2-6,8-13H,1H3;1-7,9-13H;2-4H,1H3,(H,9,10);1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;/p+2.
What are the key properties of 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid?
4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid has a molecular weight of 2533.96 g/mol, XLogP of 28.86, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-4-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-[4-(2,6-dimethyl-3-pyridinyl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;pyridine-2-carboxylic acid is sourced from PubChem (CID 160629601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).