tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)

C102H87IrN6 — CID 139253805

IUPACtris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)
SMILESCCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[Ir+3]
InChIInChI=1S/3C34H29N2.Ir/c3*1-3-34(4-2)31-23-25(33-17-11-12-22-35-33)18-20-29(31)30-21-19-28(24-32(30)34)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27;/h3*5-17,19-24H,3-4H2,1-2H3;/q3*-1;+3
InChIKeyJTYVLOMHMMSTNM-UHFFFAOYSA-N
MW1589.08 g/mol
LogP27.31
Rot. Bonds18

About tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)

tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+) (PubChem CID 139253805) has the molecular formula C102H87IrN6 and a molecular weight of 1589.08 g/mol. Its IUPAC name is tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+).

Molecular Properties

Compound Nametris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)
PubChem CID139253805
Molecular FormulaC102H87IrN6
Molecular Weight1589.08 g/mol
Exact Mass1588.66
IUPAC Nametris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)
SMILESCCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[Ir+3]
InChIInChI=1S/3C34H29N2.Ir/c3*1-3-34(4-2)31-23-25(33-17-11-12-22-35-33)18-20-29(31)30-21-19-28(24-32(30)34)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27;/h3*5-17,19-24H,3-4H2,1-2H3;/q3*-1;+3
InChIKeyJTYVLOMHMMSTNM-UHFFFAOYSA-N
XLogP27.31
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001589.08
LogP ≤ 527.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)?
The IUPAC name of tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+) (CID 139253805) is tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+).
What is the SMILES notation for tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)?
The canonical SMILES for tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+) is CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[Ir+3].
What is the InChIKey of tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)?
The InChIKey is JTYVLOMHMMSTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C34H29N2.Ir/c3*1-3-34(4-2)31-23-25(33-17-11-12-22-35-33)18-20-29(31)30-21-19-28(24-32(30)34)36(26-13-7-5-8-14-26)27-15-9-6-10-16-27;/h3*5-17,19-24H,3-4H2,1-2H3;/q3*-1;+3.
What are the key properties of tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+)?
tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+) has a molecular weight of 1589.08 g/mol, XLogP of 27.31, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium(3+) is sourced from PubChem (CID 139253805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).