lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate

C133H105IrLiN6O4 — CID 158032181

IUPAClithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate
SMILESCC(=O)C=C(C)O.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5ccccc5c4)n3)cc21.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4oc4ccccc43)cc2)cc1
InChIInChI=1S/C55H35NO.C43H33N3.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-3-13-36(14-4-1)38-23-27-40(28-24-38)56(41-29-25-39(26-30-41)37-15-5-2-6-16-37)42-31-32-44-43-17-7-10-20-48(43)55(51(44)35-42)49-21-11-8-19-47(49)53-50(55)34-33-46-45-18-9-12-22-52(45)57-54(46)53;1-42(2)35-15-9-7-13-31(35)33-21-19-29(24-37(33)42)40-44-39(28-18-17-26-11-5-6-12-27(26)23-28)45-41(46-40)30-20-22-34-32-14-8-10-16-36(32)43(3,4)38(34)25-30;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;;/h1-35H;5-25H,1-4H3;5-9,11-12,14H,10H2,1-4H3;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;+1
InChIKeyAYGBVBHMBVXGQG-UHFFFAOYSA-N
MW2050.50 g/mol
LogP29.66
Rot. Bonds12

About lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate

lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate (PubChem CID 158032181) has the molecular formula C133H105IrLiN6O4 and a molecular weight of 2050.50 g/mol. Its IUPAC name is lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate
PubChem CID158032181
Molecular FormulaC133H105IrLiN6O4
Molecular Weight2050.50 g/mol
Exact Mass2049.80
IUPAC Namelithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate
SMILESCC(=O)C=C(C)O.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5ccccc5c4)n3)cc21.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4oc4ccccc43)cc2)cc1
InChIInChI=1S/C55H35NO.C43H33N3.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-3-13-36(14-4-1)38-23-27-40(28-24-38)56(41-29-25-39(26-30-41)37-15-5-2-6-16-37)42-31-32-44-43-17-7-10-20-48(43)55(51(44)35-42)49-21-11-8-19-47(49)53-50(55)34-33-46-45-18-9-12-22-52(45)57-54(46)53;1-42(2)35-15-9-7-13-31(35)33-21-19-29(24-37(33)42)40-44-39(28-18-17-26-11-5-6-12-27(26)23-28)45-41(46-40)30-20-22-34-32-14-8-10-16-36(32)43(3,4)38(34)25-30;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;;/h1-35H;5-25H,1-4H3;5-9,11-12,14H,10H2,1-4H3;1-6,11H;3,6H,1-2H3;;/q;;-1;;;;+1
InChIKeyAYGBVBHMBVXGQG-UHFFFAOYSA-N
XLogP29.66
TPSA142.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002050.50
LogP ≤ 529.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?
The IUPAC name of lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate (CID 158032181) is lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate.
What is the SMILES notation for lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?
The canonical SMILES for lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate is CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5ccccc5c4)n3)cc21.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c3ccc3c4oc4ccccc43)cc2)cc1.
What is the InChIKey of lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?
The InChIKey is AYGBVBHMBVXGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35NO.C43H33N3.C21H22N.C9H7NO.C5H8O2.Ir.Li/c1-3-13-36(14-4-1)38-23-27-40(28-24-38)56(41-29-25-39(26-30-41)37-15-5-2-6-16-37)42-31-32-44-43-17-7-10-20-48(43)55(51(44)35-42)49-21-11-8-19-47(49)53-50(55)34-33-46-45-18-9-12-22-52(45)57-54(46)53;1-42(2)35-15-9-7-13-31(35)33-21-19-29(24-37(33)42)40-44-39(28-18-17-26-11-5-6-12-27(26)23-28)45-41(46-40)30-20-22-34-32-14-8-10-16-36(32)43(3,4)38(34)25-30;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;;/h1-35H;5-25H,1-4H3;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;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate?
lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate has a molecular weight of 2050.50 g/mol, XLogP of 29.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-amine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;iridium;quinolin-1-ium-8-olate is sourced from PubChem (CID 158032181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).