iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)

C174H120IrN9 — CID 139253778

IUPACiridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)
SMILES[Ir+3].[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/3C58H40N3.Ir/c3*1-5-18-46(19-6-1)60(47-20-7-2-8-21-47)50-34-30-44(31-35-50)58(45-32-36-51(37-33-45)61(48-22-9-3-10-23-48)49-24-11-4-12-25-49)55-28-16-15-27-53(55)54-38-29-43(41-56(54)58)57-52-26-14-13-17-42(52)39-40-59-57;/h3*1-28,30-41H;/q3*-1;+3
InChIKeyNCPNGIYROQEIOW-UHFFFAOYSA-N
MW2529.15 g/mol
LogP45.01
Rot. Bonds27

About iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)

iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline) (PubChem CID 139253778) has the molecular formula C174H120IrN9 and a molecular weight of 2529.15 g/mol. Its IUPAC name is iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline).

Molecular Properties

Compound Nameiridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)
PubChem CID139253778
Molecular FormulaC174H120IrN9
Molecular Weight2529.15 g/mol
Exact Mass2527.93
IUPAC Nameiridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)
SMILES[Ir+3].[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/3C58H40N3.Ir/c3*1-5-18-46(19-6-1)60(47-20-7-2-8-21-47)50-34-30-44(31-35-50)58(45-32-36-51(37-33-45)61(48-22-9-3-10-23-48)49-24-11-4-12-25-49)55-28-16-15-27-53(55)54-38-29-43(41-56(54)58)57-52-26-14-13-17-42(52)39-40-59-57;/h3*1-28,30-41H;/q3*-1;+3
InChIKeyNCPNGIYROQEIOW-UHFFFAOYSA-N
XLogP45.01
TPSA58.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms184
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002529.15
LogP ≤ 545.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)?
The IUPAC name of iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline) (CID 139253778) is iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline).
What is the SMILES notation for iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)?
The canonical SMILES for iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline) is [Ir+3].[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1nccc3ccccc13)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.
What is the InChIKey of iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)?
The InChIKey is NCPNGIYROQEIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C58H40N3.Ir/c3*1-5-18-46(19-6-1)60(47-20-7-2-8-21-47)50-34-30-44(31-35-50)58(45-32-36-51(37-33-45)61(48-22-9-3-10-23-48)49-24-11-4-12-25-49)55-28-16-15-27-53(55)54-38-29-43(41-56(54)58)57-52-26-14-13-17-42(52)39-40-59-57;/h3*1-28,30-41H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline)?
iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline) has a molecular weight of 2529.15 g/mol, XLogP of 45.01, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(4-[2-isoquinolin-1-yl-9-[4-(N-phenylanilino)phenyl]-3H-fluoren-3-id-9-yl]-N,N-diphenylaniline) is sourced from PubChem (CID 139253778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).