bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C91H82Br2IrN3 — CID 147256232

IUPACbis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
SMILESBrc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.[Ir+3]
InChIInChI=1S/2C37H36N.C17H10Br2N.Ir/c2*1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h2*7-10,12-25H,1-6H3;1-4,6-11H;/q3*-1;+3
InChIKeyUKEILPQYMZZOTK-UHFFFAOYSA-N
MW1569.70 g/mol
LogP26.03
Rot. Bonds10

About bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 147256232) has the molecular formula C91H82Br2IrN3 and a molecular weight of 1569.70 g/mol. Its IUPAC name is bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

Compound Namebis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
PubChem CID147256232
Molecular FormulaC91H82Br2IrN3
Molecular Weight1569.70 g/mol
Exact Mass1567.45
IUPAC Namebis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
SMILESBrc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.[Ir+3]
InChIInChI=1S/2C37H36N.C17H10Br2N.Ir/c2*1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h2*7-10,12-25H,1-6H3;1-4,6-11H;/q3*-1;+3
InChIKeyUKEILPQYMZZOTK-UHFFFAOYSA-N
XLogP26.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001569.70
LogP ≤ 526.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) with MolForge

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Related Compounds

16,16-Bis(3-bromophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324358
Tris[2-(p-tolyl)pyridinium-1-yl] iridium(III)
CID 22283734
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
4'-(3,5-Dibromophenyl)-2,2':6',2"-terpyridine
CID 15436259
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
4-(4-Bromophenyl)-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine
CID 129294494
Iridium(3+);tris(3-methyl-2-phenylpyridine)
CID 18517321
2-Bromo-6-[2-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridine
CID 87578774
2-[4-[2-[3,5-Bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine
CID 122487717
2-[4-[2-[3,5-Bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 122487722
2-[4-[2-[3,5-Bis[2-[4-(4-tert-butylpyridin-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]pyridine
CID 122487726

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?
The IUPAC name of bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 147256232) is bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+).
What is the SMILES notation for bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?
The canonical SMILES for bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is Brc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.[Ir+3].
What is the InChIKey of bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?
The InChIKey is UKEILPQYMZZOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H36N.C17H10Br2N.Ir/c2*1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h2*7-10,12-25H,1-6H3;1-4,6-11H;/q3*-1;+3.
What are the key properties of bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?
bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1569.70 g/mol, XLogP of 26.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine);2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 147256232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).