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

C34H21Br2IrN3-2 — CID 21042140

IUPAC3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H13Br2N2.C11H8N.Ir/c24-16-7-9-22-19(13-16)20-14-17(25)8-10-23(20)27(22)18-5-3-4-15(12-18)21-6-1-2-11-26-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-14H;1-6,8-9H;/q2*-1;
InChIKeyMROKWESRDZMANN-UHFFFAOYSA-N
MW823.59 g/mol
LogP9.72
Rot. Bonds3

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

3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine (PubChem CID 21042140) has the molecular formula C34H21Br2IrN3-2 and a molecular weight of 823.59 g/mol. Its IUPAC name is 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
PubChem CID21042140
Molecular FormulaC34H21Br2IrN3-2
Molecular Weight823.59 g/mol
Exact Mass821.97
IUPAC Name3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1n2-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H13Br2N2.C11H8N.Ir/c24-16-7-9-22-19(13-16)20-14-17(25)8-10-23(20)27(22)18-5-3-4-15(12-18)21-6-1-2-11-26-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-14H;1-6,8-9H;/q2*-1;
InChIKeyMROKWESRDZMANN-UHFFFAOYSA-N
XLogP9.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.59
LogP ≤ 59.72
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

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
3,6-Dibromo-9-ethylcarbazole
CID 631855
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
5-bromo-3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indole
CID 10201214
5-bromo-3-[(5-bromo-1H-indol-3-yl)-phenylmethyl]-1H-indole
CID 44556677
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
8-bromo-2-methyl-5-(2-(pyridin-2-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54582939
3,6-Dibromo-9-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoropropyl]carbazole
CID 66742072
5-(9-Pyrido[4,3-b]indol-5-ylnonyl)pyrido[4,3-b]indole
CID 122186421

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
The IUPAC name of 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine (CID 21042140) is 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine.
What is the SMILES notation for 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
The canonical SMILES for 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine is Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
The InChIKey is MROKWESRDZMANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2N2.C11H8N.Ir/c24-16-7-9-22-19(13-16)20-14-17(25)8-10-23(20)27(22)18-5-3-4-15(12-18)21-6-1-2-11-26-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-3,5-14H;1-6,8-9H;/q2*-1;.
What are the key properties of 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine?
3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine has a molecular weight of 823.59 g/mol, XLogP of 9.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;iridium;2-phenylpyridine is sourced from PubChem (CID 21042140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).