lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate

C79H53IrLiN8O-2 — CID 157366826

IUPAClithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[C-]#[N+]c1ccc(-c2cc(-c3ccc(-c4ccc(C#N)cc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.[Ir].[Li+].[O-]c1cccc2cccnc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H25N5.C18H14N.C11H8N.C9H7NO.Ir.Li/c1-43-38-22-20-32(21-23-38)36-24-35(31-18-16-30(17-19-31)29-14-12-28(27-42)13-15-29)25-37(26-36)41-45-39(33-8-4-2-5-9-33)44-40(46-41)34-10-6-3-7-11-34;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h2-26H;2-10,12-13H,1H3;1-6,8-9H;1-6,11H;;/q;2*-1;;;+1/p-1
InChIKeyDEFQZEPWJBLFMX-UHFFFAOYSA-M
MW1329.51 g/mol
LogP15.68
Rot. Bonds9

About lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate

lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate (PubChem CID 157366826) has the molecular formula C79H53IrLiN8O-2 and a molecular weight of 1329.51 g/mol. Its IUPAC name is lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate.

Molecular Properties

Compound Namelithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate
PubChem CID157366826
Molecular FormulaC79H53IrLiN8O-2
Molecular Weight1329.51 g/mol
Exact Mass1329.41
IUPAC Namelithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[C-]#[N+]c1ccc(-c2cc(-c3ccc(-c4ccc(C#N)cc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.[Ir].[Li+].[O-]c1cccc2cccnc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H25N5.C18H14N.C11H8N.C9H7NO.Ir.Li/c1-43-38-22-20-32(21-23-38)36-24-35(31-18-16-30(17-19-31)29-14-12-28(27-42)13-15-29)25-37(26-36)41-45-39(33-8-4-2-5-9-33)44-40(46-41)34-10-6-3-7-11-34;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h2-26H;2-10,12-13H,1H3;1-6,8-9H;1-6,11H;;/q;2*-1;;;+1/p-1
InChIKeyDEFQZEPWJBLFMX-UHFFFAOYSA-M
XLogP15.68
TPSA128.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.51
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate with MolForge

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Launch Full Analysis

Related Compounds

Lithium 5,5'-[2-(4,6-diphenyl-1,3,5-triazinyl)-(9,10-anthracenediyl)]-bis-8-quinolinolate
CID 122443720
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
Lithium 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600483
Lithium 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinolin-1-ium-8-olate
CID 140600484
Lithium 5-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600485
Lithium 5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyren-1-yl]quinolin-1-ium-8-olate
CID 140600506
Lithium 5-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600508
Lithium 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600512
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;7-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-oxidoquinolin-1-ium-7-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600544
Lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600563
Dilithium;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600571

Frequently Asked Questions

What is the IUPAC name of lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate?
The IUPAC name of lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate (CID 157366826) is lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate.
What is the SMILES notation for lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate?
The canonical SMILES for lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate is Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[C-]#[N+]c1ccc(-c2cc(-c3ccc(-c4ccc(C#N)cc4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.[Ir].[Li+].[O-]c1cccc2cccnc12.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate?
The InChIKey is DEFQZEPWJBLFMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H25N5.C18H14N.C11H8N.C9H7NO.Ir.Li/c1-43-38-22-20-32(21-23-38)36-24-35(31-18-16-30(17-19-31)29-14-12-28(27-42)13-15-29)25-37(26-36)41-45-39(33-8-4-2-5-9-33)44-40(46-41)34-10-6-3-7-11-34;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h2-26H;2-10,12-13H,1H3;1-6,8-9H;1-6,11H;;/q;2*-1;;;+1/p-1.
What are the key properties of lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate?
lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate has a molecular weight of 1329.51 g/mol, XLogP of 15.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isocyanophenyl)phenyl]phenyl]benzonitrile;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-8-olate is sourced from PubChem (CID 157366826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).