tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)

C162H114IrN9 — CID 139253776

IUPACtris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)
SMILES[Ir+3].[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/3C54H38N3.Ir/c3*1-5-17-43(18-6-1)56(44-19-7-2-8-20-44)47-33-29-41(30-34-47)54(42-31-35-48(36-32-42)57(45-21-9-3-10-22-45)46-23-11-4-12-24-46)51-26-14-13-25-49(51)50-37-28-40(39-52(50)54)53-27-15-16-38-55-53;/h3*1-27,29-39H;/q3*-1;+3
InChIKeyPRSPCKNCBHEBDB-UHFFFAOYSA-N
MW2378.97 g/mol
LogP41.55
Rot. Bonds27

About tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)

tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+) (PubChem CID 139253776) has the molecular formula C162H114IrN9 and a molecular weight of 2378.97 g/mol. Its IUPAC name is tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+).

Molecular Properties

Compound Nametris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)
PubChem CID139253776
Molecular FormulaC162H114IrN9
Molecular Weight2378.97 g/mol
Exact Mass2377.88
IUPAC Nametris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)
SMILES[Ir+3].[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/3C54H38N3.Ir/c3*1-5-17-43(18-6-1)56(44-19-7-2-8-20-44)47-33-29-41(30-34-47)54(42-31-35-48(36-32-42)57(45-21-9-3-10-22-45)46-23-11-4-12-24-46)51-26-14-13-25-49(51)50-37-28-40(39-52(50)54)53-27-15-16-38-55-53;/h3*1-27,29-39H;/q3*-1;+3
InChIKeyPRSPCKNCBHEBDB-UHFFFAOYSA-N
XLogP41.55
TPSA58.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002378.97
LogP ≤ 541.55
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 tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)?
The IUPAC name of 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) is tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+).
What is the SMILES notation for tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)?
The canonical SMILES for tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+) is [Ir+3].[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.
What is the InChIKey of tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)?
The InChIKey is PRSPCKNCBHEBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C54H38N3.Ir/c3*1-5-17-43(18-6-1)56(44-19-7-2-8-20-44)47-33-29-41(30-34-47)54(42-31-35-48(36-32-42)57(45-21-9-3-10-22-45)46-23-11-4-12-24-46)51-26-14-13-25-49(51)50-37-28-40(39-52(50)54)53-27-15-16-38-55-53;/h3*1-27,29-39H;/q3*-1;+3.
What are the key properties of tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+)?
tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+) has a molecular weight of 2378.97 g/mol, XLogP of 41.55, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);iridium(3+) is sourced from PubChem (CID 139253776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).