N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium

C54H47Br2IrN3-2 — CID 153426916

IUPACN,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium
SMILESBrc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(N(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Ir]
InChIInChI=1S/C37H37N2.C17H10Br2N.Ir/c1-36(2,3)30-15-21-33(22-16-30)39(34-23-17-31(18-24-34)37(4,5)6)32-19-13-27(14-20-32)28-10-9-11-29(26-28)35-12-7-8-25-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h7-10,12-26H,1-6H3;1-4,6-11H;/q2*-1;
InChIKeyIFEJRUBZUXYLLU-UHFFFAOYSA-N
MW1090.02 g/mol
LogP16.02
Rot. Bonds7

About N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium

N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 153426916) has the molecular formula C54H47Br2IrN3-2 and a molecular weight of 1090.02 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium
PubChem CID153426916
Molecular FormulaC54H47Br2IrN3-2
Molecular Weight1090.02 g/mol
Exact Mass1088.18
IUPAC NameN,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium
SMILESBrc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(N(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Ir]
InChIInChI=1S/C37H37N2.C17H10Br2N.Ir/c1-36(2,3)30-15-21-33(22-16-30)39(34-23-17-31(18-24-34)37(4,5)6)32-19-13-27(14-20-32)28-10-9-11-29(26-28)35-12-7-8-25-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h7-10,12-26H,1-6H3;1-4,6-11H;/q2*-1;
InChIKeyIFEJRUBZUXYLLU-UHFFFAOYSA-N
XLogP16.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.02
LogP ≤ 516.02
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

4'-(3,5-Dibromophenyl)-2,2':6',2"-terpyridine
CID 15436259
4-[5-bromo-4-[3-bromo-5-[4-(N-phenylanilino)phenyl]-4-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 57342783
2-[2-Bromo-6-(3-bromo-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 101422911
2-[4-Bromo-2-(5-bromo-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 122387099
4-(3-Bromophenyl)-6-(4-bromophenyl)-2,2'-bipyridine
CID 139238580
4-(3-Bromophenyl)-6-p-tolyl-2,2'-bipyridine
CID 139238581
bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249285
tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)
CID 139253776
tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)
CID 139253805
2,6-Bis(4-bromophenyl)-4,4'-bipyridine
CID 139291636
2,2'-(4,4'-Dibromo-[1,1'-biphenyl]-2,2'-diyl)bis(3-methylpyridine)
CID 155908936
2-[5-Bromo-2-(4-bromo-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 164666499

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium (CID 153426916) is N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium is Brc1cc(Br)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.CC(C)(C)c1ccc(N(c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Ir].
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium?
The InChIKey is IFEJRUBZUXYLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N2.C17H10Br2N.Ir/c1-36(2,3)30-15-21-33(22-16-30)39(34-23-17-31(18-24-34)37(4,5)6)32-19-13-27(14-20-32)28-10-9-11-29(26-28)35-12-7-8-25-38-35;18-15-9-14(10-16(19)11-15)12-4-3-5-13(8-12)17-6-1-2-7-20-17;/h7-10,12-26H,1-6H3;1-4,6-11H;/q2*-1;.
What are the key properties of N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium?
N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1090.02 g/mol, XLogP of 16.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-4-(3-pyridin-2-ylbenzene-4-id-1-yl)aniline;2-[3-(3,5-dibromophenyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 153426916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).