bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride

C180H120Cl4Ir4N16S2 — CID 158647780

IUPACbis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride
SMILES[Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C24H16N2.2C13H8NS.2C13H8N.C12H8N2.4C11H8N.4ClH.4Ir/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h3*1-16H;2*1-6,8-9H;2*1-5,7-9H;1-8H;4*1-6,8-9H;4*1H;;;;/q;;;4*-1;;4*-1;;;;;4*+3/p-4
InChIKeyQVAGRJYPYYIEJX-UHFFFAOYSA-J
MW3481.87 g/mol
LogP33.24
Rot. Bonds12

About bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride

bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride (PubChem CID 158647780) has the molecular formula C180H120Cl4Ir4N16S2 and a molecular weight of 3481.87 g/mol. Its IUPAC name is bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride.

Molecular Properties

Compound Namebis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride
PubChem CID158647780
Molecular FormulaC180H120Cl4Ir4N16S2
Molecular Weight3481.87 g/mol
Exact Mass3480.66
IUPAC Namebis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride
SMILES[Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C24H16N2.2C13H8NS.2C13H8N.C12H8N2.4C11H8N.4ClH.4Ir/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h3*1-16H;2*1-6,8-9H;2*1-5,7-9H;1-8H;4*1-6,8-9H;4*1H;;;;/q;;;4*-1;;4*-1;;;;;4*+3/p-4
InChIKeyQVAGRJYPYYIEJX-UHFFFAOYSA-J
XLogP33.24
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003481.87
LogP ≤ 533.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride?
The IUPAC name of bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride (CID 158647780) is bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride.
What is the SMILES notation for bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride?
The canonical SMILES for bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride is [Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride?
The InChIKey is QVAGRJYPYYIEJX-UHFFFAOYSA-J. The full InChI is InChI=1S/3C24H16N2.2C13H8NS.2C13H8N.C12H8N2.4C11H8N.4ClH.4Ir/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h3*1-16H;2*1-6,8-9H;2*1-5,7-9H;1-8H;4*1-6,8-9H;4*1H;;;;/q;;;4*-1;;4*-1;;;;;4*+3/p-4.
What are the key properties of bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride?
bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride has a molecular weight of 3481.87 g/mol, XLogP of 33.24, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10H-benzo[h]quinolin-10-ide);tris(4,7-diphenyl-1,10-phenanthroline);tetrakis(iridium(3+));1,10-phenanthroline;bis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine);tetrachloride is sourced from PubChem (CID 158647780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).