2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline

C23H15BrIrN3- — CID 58720836

IUPAC2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline
SMILESBrc1cc[c-]c(-c2ccccn2)c1.[Ir].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C11H7BrN.Ir/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-8H;1-3,5-8H;/q;-1;
InChIKeyNZQKIYVMAULIPL-UHFFFAOYSA-N
MW605.52 g/mol
LogP6.09
Rot. Bonds1

About 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline

2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline (PubChem CID 58720836) has the molecular formula C23H15BrIrN3- and a molecular weight of 605.52 g/mol. Its IUPAC name is 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline
PubChem CID58720836
Molecular FormulaC23H15BrIrN3-
Molecular Weight605.52 g/mol
Exact Mass605.01
IUPAC Name2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline
SMILESBrc1cc[c-]c(-c2ccccn2)c1.[Ir].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C11H7BrN.Ir/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-8H;1-3,5-8H;/q;-1;
InChIKeyNZQKIYVMAULIPL-UHFFFAOYSA-N
XLogP6.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 59340216
CID 59340216
2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium)
CID 153295070
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
CID 59865387
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
8-pyridin-2-ylquinoline
CID 10982041
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine
CID 158596255
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 159380882
2-[3-(3,5-difluorophenyl)benzene-6-id-1-yl]pyridine;iridium
CID 58658159

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline?
The IUPAC name of 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline (CID 58720836) is 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline.
What is the SMILES notation for 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline?
The canonical SMILES for 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline is Brc1cc[c-]c(-c2ccccn2)c1.[Ir].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline?
The InChIKey is NZQKIYVMAULIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C11H7BrN.Ir/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-8H;1-3,5-8H;/q;-1;.
What are the key properties of 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline?
2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline has a molecular weight of 605.52 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline is sourced from PubChem (CID 58720836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).