iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)

C69H45IrN6 — CID 139253794

IUPACiridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)
SMILES[Ir+3].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1
InChIInChI=1S/3C23H15N2.Ir/c3*1-3-10-22-19(7-1)20-8-2-4-11-23(20)25(22)18-14-12-17(13-15-18)21-9-5-6-16-24-21;/h3*1-12,14-16H;/q3*-1;+3
InChIKeyKIMPZABEMQGOFP-UHFFFAOYSA-N
MW1150.38 g/mol
LogP16.94
Rot. Bonds6

About iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)

iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole) (PubChem CID 139253794) has the molecular formula C69H45IrN6 and a molecular weight of 1150.38 g/mol. Its IUPAC name is iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole).

Molecular Properties

Compound Nameiridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)
PubChem CID139253794
Molecular FormulaC69H45IrN6
Molecular Weight1150.38 g/mol
Exact Mass1150.33
IUPAC Nameiridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)
SMILES[Ir+3].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1
InChIInChI=1S/3C23H15N2.Ir/c3*1-3-10-22-19(7-1)20-8-2-4-11-23(20)25(22)18-14-12-17(13-15-18)21-9-5-6-16-24-21;/h3*1-12,14-16H;/q3*-1;+3
InChIKeyKIMPZABEMQGOFP-UHFFFAOYSA-N
XLogP16.94
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.38
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluoro-phenyl)-3-{4-[4-(4-fluoro-phenyl)-piperidin-1-yl]-butyl}-1H-indole
CID 10049124
1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperidin-1-yl)-butyl]-1H-indole
CID 10342427
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
Benzindopyrine
CID 21770
2-(1-methyl-1H-indol-3-yl)-2-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}ethan-1-amine
CID 23646980
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
1-(4-Fluoro-phenyl)-3-[4-(4-phenyl-piperazin-1-yl)-butyl]-1H-indole
CID 10365227
8-fluoro-5-(4-fluorophenyl)-2-(4-quinolin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 13900391
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)?
The IUPAC name of iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole) (CID 139253794) is iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole).
What is the SMILES notation for iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)?
The canonical SMILES for iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole) is [Ir+3].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.
What is the InChIKey of iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)?
The InChIKey is KIMPZABEMQGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H15N2.Ir/c3*1-3-10-22-19(7-1)20-8-2-4-11-23(20)25(22)18-14-12-17(13-15-18)21-9-5-6-16-24-21;/h3*1-12,14-16H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole)?
iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole) has a molecular weight of 1150.38 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole) is sourced from PubChem (CID 139253794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).