bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)

C169H136Ir4N20-20 — CID 161395036

IUPACbis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
SMILESC.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.8C14H12N2.2C13H8N.CH4.4Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;8*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;;;;;/h2*1-7,9-11H;8*2-7,9-11H,1H3;2*1-5,7-9H;1H4;;;;/q2*-1;8*-2;2*-1;;;;;
InChIKeyAOADQHDTOZOWGF-UHFFFAOYSA-N
MW3215.95 g/mol
LogP39.96
Rot. Bonds10

About bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)

bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline) (PubChem CID 161395036) has the molecular formula C169H136Ir4N20-20 and a molecular weight of 3215.95 g/mol. Its IUPAC name is bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline).

Molecular Properties

Compound Namebis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
PubChem CID161395036
Molecular FormulaC169H136Ir4N20-20
Molecular Weight3215.95 g/mol
Exact Mass3216.99
IUPAC Namebis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
SMILESC.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.8C14H12N2.2C13H8N.CH4.4Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;8*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;;;;;/h2*1-7,9-11H;8*2-7,9-11H,1H3;2*1-5,7-9H;1H4;;;;/q2*-1;8*-2;2*-1;;;;;
InChIKeyAOADQHDTOZOWGF-UHFFFAOYSA-N
XLogP39.96
TPSA103.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003215.95
LogP ≤ 539.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10H-benzo[h]quinolin-10-ide;1-(4-ethenylbenzene-6-id-1-yl)isoquinoline;iridium
CID 59523930
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155625565
1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783114
beryllium bis(10H-benzo[h]quinolin-10-ide)
CID 156697230
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium(3+);1-(3-methylpentan-3-yl)-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;1-phenylisoquinoline
CID 164783102
bis(1,2-dihydroimidazol-2-ide);bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);platinum
CID 172514234
CID 158966292
CID 158966292
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953
CID 162274385
CID 162274385
1-(4,4-dimethylcyclohexyl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783140

Frequently Asked Questions

What is the IUPAC name of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)?
The IUPAC name of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline) (CID 161395036) is bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline).
What is the SMILES notation for bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)?
The canonical SMILES for bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline) is C.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)?
The InChIKey is AOADQHDTOZOWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.8C14H12N2.2C13H8N.CH4.4Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;8*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;;;;;/h2*1-7,9-11H;8*2-7,9-11H,1H3;2*1-5,7-9H;1H4;;;;/q2*-1;8*-2;2*-1;;;;;.
What are the key properties of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)?
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline) has a molecular weight of 3215.95 g/mol, XLogP of 39.96, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline) is sourced from PubChem (CID 161395036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).