N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)

C33H24BrIrN4-3 — CID 140549187

IUPACN-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)
SMILESBrc1ccc(/N=C/c2ccc[n-]2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8BrN2.2C11H8N.Ir/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;/b14-8+;;;
InChIKeyYGHMSSHGAZAHCW-ORHNGELRSA-N
MW748.70 g/mol
LogP8.25
Rot. Bonds4

About N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)

N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine) (PubChem CID 140549187) has the molecular formula C33H24BrIrN4-3 and a molecular weight of 748.70 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound NameN-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)
PubChem CID140549187
Molecular FormulaC33H24BrIrN4-3
Molecular Weight748.70 g/mol
Exact Mass748.08
IUPAC NameN-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)
SMILESBrc1ccc(/N=C/c2ccc[n-]2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8BrN2.2C11H8N.Ir/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;/b14-8+;;;
InChIKeyYGHMSSHGAZAHCW-ORHNGELRSA-N
XLogP8.25
TPSA52.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 168726074
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CID 59800441

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)?
The IUPAC name of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine) (CID 140549187) is N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine).
What is the SMILES notation for N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)?
The canonical SMILES for N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine) is Brc1ccc(/N=C/c2ccc[n-]2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)?
The InChIKey is YGHMSSHGAZAHCW-ORHNGELRSA-N. The full InChI is InChI=1S/C11H8BrN2.2C11H8N.Ir/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8H;2*1-6,8-9H;/q3*-1;/b14-8+;;;.
What are the key properties of N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine)?
N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine) has a molecular weight of 748.70 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-pyrrol-1-id-2-ylmethanimine;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 140549187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).