4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline

C97H70Ir4N6O2-4 — CID 157092979

IUPAC4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline
SMILESCC(=O)C=C(C)O.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)n1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1nccc3c1ccc1ccccc13)CCCC2.[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C31H19N2.C23H18N.C19H13N2.C19H12N.C5H8O2.4Ir/c1-2-9-23(10-3-1)33-29-13-7-6-12-26(29)27-16-15-22(20-30(27)33)31-28-17-14-21-8-4-5-11-24(21)25(28)18-19-32-31;1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-13-5-4-8-18(21-13)19-17-10-9-14-6-2-3-7-15(14)16(17)11-12-20-19;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;;;;/h1-14,16-20H;3-4,6,8-9,11-15H,1-2,5,7H2;2-7,9-12H,1H3;1-7,9-13H;3,6H,1-2H3;;;;/q4*-1;;;;;
InChIKeyWGEREWYYIKCGNY-UHFFFAOYSA-N
MW2120.53 g/mol
LogP24.13
Rot. Bonds6

About 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline

4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline (PubChem CID 157092979) has the molecular formula C97H70Ir4N6O2-4 and a molecular weight of 2120.53 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline
PubChem CID157092979
Molecular FormulaC97H70Ir4N6O2-4
Molecular Weight2120.53 g/mol
Exact Mass2122.41
IUPAC Name4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline
SMILESCC(=O)C=C(C)O.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)n1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1nccc3c1ccc1ccccc13)CCCC2.[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C31H19N2.C23H18N.C19H13N2.C19H12N.C5H8O2.4Ir/c1-2-9-23(10-3-1)33-29-13-7-6-12-26(29)27-16-15-22(20-30(27)33)31-28-17-14-21-8-4-5-11-24(21)25(28)18-19-32-31;1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-13-5-4-8-18(21-13)19-17-10-9-14-6-2-3-7-15(14)16(17)11-12-20-19;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;;;;/h1-14,16-20H;3-4,6,8-9,11-15H,1-2,5,7H2;2-7,9-12H,1H3;1-7,9-13H;3,6H,1-2H3;;;;/q4*-1;;;;;
InChIKeyWGEREWYYIKCGNY-UHFFFAOYSA-N
XLogP24.13
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002120.53
LogP ≤ 524.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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_3', 'substructure': 'N/A'}

Analyze 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639265
2-[3-(4-Butylphenyl)benzene-6-id-1-yl]-6-(trifluoromethyl)quinoline;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]quinoline;2-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;5-fluoro-4-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]benzo[f]isoquinoline;tetrakis(iridium)
CID 157074500
4-Tert-butyl-2-phenylpyridine;4-(3,4-diphenylbenzene-6-id-1-yl)benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium(3-));4-(3-methyl-4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;3-methyl-2-phenylpyridine;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-phenylbenzene-6-id-1-yl)-8-propan-2-ylbenzo[f]isoquinoline;4-phenyl-2-phenylpyridine;2-phenylpyridine;(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157136876
3-(3,5-Dimethylbenzene-6-id-1-yl)-1-fluorobenzo[f]quinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-fluorobenzo[f]quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(trifluoromethyl)benzo[f]quinoline;pentakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 157182075
Tris(3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;tris(iridium)
CID 157214989
CID 157255877
CID 157255877
6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(iridium)
CID 157283003
2-[3,5-bis(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;bis(2-[2-carbazol-9-yl-3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);bis(2-[2-carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);3-[4-(dimethylamino)-2-pyridinyl]-5-isocyano-2-(2,4,6-trimethylphenyl)benzene-4-ide-1-carbonitrile;3-[4-(dimethylamino)-2-pyridinyl]-5-isocyano-4-(2,4,6-trimethylphenyl)benzene-2-ide-1-carbonitrile;bis(N,N-dimethyl-2-[5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridin-4-amine);4-hydroxypent-3-en-2-one;platinum;pentakis(platinum(2+))
CID 157288728
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133
Bis(2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2,7-dimethyl-9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(3-methyl-2-(2-pyridin-3-ylbenzene-6-id-1-yl)pyridine);bis(2-(2-naphthalen-1-ylbenzene-6-id-1-yl)pyridine);bis(2-phenyl-3-(2,4,6-trimethylphenyl)pyridine);platinum;hexakis(platinum(2+));bis(9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);bis(2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine);2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 157352697
2-Acetyl-3-hydroxycyclohex-2-en-1-one;7,7-difluoro-1,11-dihydrobenzo[a]phenalene-1,11-diide;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylpyrazine;2-phenyl-3-phenylquinoxaline
CID 157404518

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline?
The IUPAC name of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline (CID 157092979) is 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline?
The canonical SMILES for 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline is CC(=O)C=C(C)O.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)n1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1nccc3c1ccc1ccccc13)CCCC2.[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.
What is the InChIKey of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline?
The InChIKey is WGEREWYYIKCGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2.C23H18N.C19H13N2.C19H12N.C5H8O2.4Ir/c1-2-9-23(10-3-1)33-29-13-7-6-12-26(29)27-16-15-22(20-30(27)33)31-28-17-14-21-8-4-5-11-24(21)25(28)18-19-32-31;1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;1-13-5-4-8-18(21-13)19-17-10-9-14-6-2-3-7-15(14)16(17)11-12-20-19;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-4(6)3-5(2)7;;;;/h1-14,16-20H;3-4,6,8-9,11-15H,1-2,5,7H2;2-7,9-12H,1H3;1-7,9-13H;3,6H,1-2H3;;;;/q4*-1;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline?
4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline has a molecular weight of 2120.53 g/mol, XLogP of 24.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline is sourced from PubChem (CID 157092979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).