3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine

C42H38BrIrN3-2 — CID 58658189

IUPAC3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
SMILESCCCCC(CC)Cn1c2ccc(Br)cc2c2cc(-c3cc[c-]c(-c4ccccn4)c3)ccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H30BrN2.C11H8N.Ir/c1-3-5-9-22(4-2)21-34-30-15-13-24(19-27(30)28-20-26(32)14-16-31(28)34)23-10-8-11-25(18-23)29-12-6-7-17-33-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-8,10,12-20,22H,3-5,9,21H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyWTOXUWPKVYEMHW-UHFFFAOYSA-N
MW856.91 g/mol
LogP11.85
Rot. Bonds9

About 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine

3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine (PubChem CID 58658189) has the molecular formula C42H38BrIrN3-2 and a molecular weight of 856.91 g/mol. Its IUPAC name is 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
PubChem CID58658189
Molecular FormulaC42H38BrIrN3-2
Molecular Weight856.91 g/mol
Exact Mass856.19
IUPAC Name3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
SMILESCCCCC(CC)Cn1c2ccc(Br)cc2c2cc(-c3cc[c-]c(-c4ccccn4)c3)ccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H30BrN2.C11H8N.Ir/c1-3-5-9-22(4-2)21-34-30-15-13-24(19-27(30)28-20-26(32)14-16-31(28)34)23-10-8-11-25(18-23)29-12-6-7-17-33-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-8,10,12-20,22H,3-5,9,21H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyWTOXUWPKVYEMHW-UHFFFAOYSA-N
XLogP11.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.91
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2948951
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-pyridin-4-ylindole
CID 71508685
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-pyridin-3-ylindole
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5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
CID 72734842
9-Methyl-3-[1-(2-methyl-4-pyridinyl)ethenyl]carbazole
CID 155564185
6-Bromo-9-[4-(6-bromopyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
CID 71539233
6-Bromo-9-[5-(6-bromo-1-methylpyrido[3,4-b]indol-9-yl)pentyl]-1-methylpyrido[3,4-b]indole
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5-Bromo-1-butyl-3-(piperidin-1-ylmethyl)indole
CID 132510886
1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2-isobutyl-8-methyl-5-(2-(6-methyl-3-pyridyl)ethyl)-
CID 209871
1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2-isopentyl-8-methyl-5-(2-(6-methyl-3-pyridyl)ethyl)-
CID 209875
1-Benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole
CID 132510882

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
The IUPAC name of 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine (CID 58658189) is 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine.
What is the SMILES notation for 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
The canonical SMILES for 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine is CCCCC(CC)Cn1c2ccc(Br)cc2c2cc(-c3cc[c-]c(-c4ccccn4)c3)ccc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
The InChIKey is WTOXUWPKVYEMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrN2.C11H8N.Ir/c1-3-5-9-22(4-2)21-34-30-15-13-24(19-27(30)28-20-26(32)14-16-31(28)34)23-10-8-11-25(18-23)29-12-6-7-17-33-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-8,10,12-20,22H,3-5,9,21H2,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine has a molecular weight of 856.91 g/mol, XLogP of 11.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-(2-ethylhexyl)-6-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine is sourced from PubChem (CID 58658189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).