lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate

C135H101IrLiN12O3 — CID 158175710

IUPAClithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c4ccccc34)n2)cc1
InChIInChI=1S/C51H33N5.C49H31N5.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-4-15-34(16-5-1)35-27-29-37(30-28-35)50-52-49(36-17-6-2-7-18-36)53-51(54-50)38-19-14-22-40(31-38)56-46-26-13-11-24-42(46)44-32-43-41-23-10-12-25-45(41)55(47(43)33-48(44)56)39-20-8-3-9-21-39;1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)39-28-29-44(36-23-11-10-22-35(36)39)54-43-27-15-13-25-38(43)41-30-40-37-24-12-14-26-42(37)53(45(40)31-46(41)54)34-20-8-3-9-21-34;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-33H;1-31H;5-9,11-12,14H,10H2,1-4H3;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;+1
InChIKeyUJYFZLQTHDXGJS-UHFFFAOYSA-N
MW2138.53 g/mol
LogP29.24
Rot. Bonds15

About lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate

lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate (PubChem CID 158175710) has the molecular formula C135H101IrLiN12O3 and a molecular weight of 2138.53 g/mol. Its IUPAC name is lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate
PubChem CID158175710
Molecular FormulaC135H101IrLiN12O3
Molecular Weight2138.53 g/mol
Exact Mass2137.79
IUPAC Namelithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate
SMILESCC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c4ccccc34)n2)cc1
InChIInChI=1S/C51H33N5.C49H31N5.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-4-15-34(16-5-1)35-27-29-37(30-28-35)50-52-49(36-17-6-2-7-18-36)53-51(54-50)38-19-14-22-40(31-38)56-46-26-13-11-24-42(46)44-32-43-41-23-10-12-25-45(41)55(47(43)33-48(44)56)39-20-8-3-9-21-39;1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)39-28-29-44(36-23-11-10-22-35(36)39)54-43-27-15-13-25-38(43)41-30-40-37-24-12-14-26-42(37)53(45(40)31-46(41)54)34-20-8-3-9-21-34;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-33H;1-31H;5-9,11-12,14H,10H2,1-4H3;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;+1
InChIKeyUJYFZLQTHDXGJS-UHFFFAOYSA-N
XLogP29.24
TPSA184.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002138.53
LogP ≤ 529.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

Analyze lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate with MolForge

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Related Compounds

lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate
CID 157162260
lithium;1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;iridium;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;quinolin-1-ium-8-olate
CID 158222243
Dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate
CID 140600468
Dilithium;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600469
Dilithium;7-[7-(8-oxidoquinolin-1-ium-7-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
CID 140600470
Dilithium;7-[2-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-5-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600475
Dilithium;5-[10-(8-oxidoquinolin-1-ium-5-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600488
Dilithium;5-[4-[10-[4-(8-oxidoquinolin-1-ium-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-1-ium-8-olate
CID 140600509
Dilithium;2-[10-(8-oxidoquinolin-1-ium-5-yl)-2-pyrimidin-5-ylanthracen-9-yl]quinolin-1-ium-8-olate
CID 140600518
Dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-pyrimidin-5-ylbenzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600533
Dilithium;5-[4-(4,6-diphenylpyrimidin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600539
Dilithium;5-[12-(8-oxidoquinolin-1-ium-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600540

Frequently Asked Questions

What is the IUPAC name of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate?
The IUPAC name of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate (CID 158175710) is lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate.
What is the SMILES notation for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate?
The canonical SMILES for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate is CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)c4ccccc34)n2)cc1.
What is the InChIKey of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate?
The InChIKey is UJYFZLQTHDXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5.C49H31N5.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-4-15-34(16-5-1)35-27-29-37(30-28-35)50-52-49(36-17-6-2-7-18-36)53-51(54-50)38-19-14-22-40(31-38)56-46-26-13-11-24-42(46)44-32-43-41-23-10-12-25-45(41)55(47(43)33-48(44)56)39-20-8-3-9-21-39;1-4-16-32(17-5-1)47-50-48(33-18-6-2-7-19-33)52-49(51-47)39-28-29-44(36-23-11-10-22-35(36)39)54-43-27-15-13-25-38(43)41-30-40-37-24-12-14-26-42(37)53(45(40)31-46(41)54)34-20-8-3-9-21-34;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-33H;1-31H;5-9,11-12,14H,10H2,1-4H3;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;+1.
What are the key properties of lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate?
lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate has a molecular weight of 2138.53 g/mol, XLogP of 29.24, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-7-phenylindolo[2,3-b]carbazole;4-hydroxypent-3-en-2-one;iridium;7-phenyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-b]carbazole;quinolin-1-ium-8-olate is sourced from PubChem (CID 158175710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).