hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)

C102H72Ir6N6-6 — CID 160887788

IUPAChexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)
SMILES[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1C1=NC=CC2C=CC=CC12.[c-]1ccccc1C1=NC=CC2C=CC=CC12.[c-]1ccccc1C1=NC=CC2C=CC=CC12
InChIInChI=1S/3C19H12N.3C15H12N.6Ir/c3*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;;;;/h3*1-7,9-13H;3*1-7,9-12,14H;;;;;;/q6*-1;;;;;;
InChIKeyXNWREQDNPLSWAP-UHFFFAOYSA-N
MW2535.04 g/mol
LogP24.04
Rot. Bonds6

About hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)

hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline) (PubChem CID 160887788) has the molecular formula C102H72Ir6N6-6 and a molecular weight of 2535.04 g/mol. Its IUPAC name is hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline).

Molecular Properties

Compound Namehexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)
PubChem CID160887788
Molecular FormulaC102H72Ir6N6-6
Molecular Weight2535.04 g/mol
Exact Mass2538.36
IUPAC Namehexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)
SMILES[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1C1=NC=CC2C=CC=CC12.[c-]1ccccc1C1=NC=CC2C=CC=CC12.[c-]1ccccc1C1=NC=CC2C=CC=CC12
InChIInChI=1S/3C19H12N.3C15H12N.6Ir/c3*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;;;;/h3*1-7,9-13H;3*1-7,9-12,14H;;;;;;/q6*-1;;;;;;
InChIKeyXNWREQDNPLSWAP-UHFFFAOYSA-N
XLogP24.04
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002535.04
LogP ≤ 524.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline) with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
iridium;7-phenyl-4-phenylbenzo[f]isoquinoline
CID 59470319
iridium;8-methyl-4-phenyl-3,7-phenanthroline
CID 168852706
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
CID 159550784
CID 159550784
1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168745218
4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 162470318
4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;hexakis(iridium);bis(4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline);8-methyl-4-phenylbenzo[f]isoquinoline
CID 162182576
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953

Frequently Asked Questions

What is the IUPAC name of hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)?
The IUPAC name of hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline) (CID 160887788) is hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline).
What is the SMILES notation for hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)?
The canonical SMILES for hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline) is [Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1C1=NC=CC2C=CC=CC12.[c-]1ccccc1C1=NC=CC2C=CC=CC12.[c-]1ccccc1C1=NC=CC2C=CC=CC12.
What is the InChIKey of hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)?
The InChIKey is XNWREQDNPLSWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H12N.3C15H12N.6Ir/c3*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;;;;/h3*1-7,9-13H;3*1-7,9-12,14H;;;;;;/q6*-1;;;;;;.
What are the key properties of hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)?
hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline) has a molecular weight of 2535.04 g/mol, XLogP of 24.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline) is sourced from PubChem (CID 160887788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).