tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)

C69H51IrN6 — CID 139253787

IUPACtris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)
SMILES[Ir+3].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/3C23H17N2.Ir/c3*1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;/h3*1-14,16-18H;/q3*-1;+3
InChIKeyHMTFUJNHQURHCV-UHFFFAOYSA-N
MW1156.43 g/mol
LogP18.05
Rot. Bonds12

About tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)

tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+) (PubChem CID 139253787) has the molecular formula C69H51IrN6 and a molecular weight of 1156.43 g/mol. Its IUPAC name is tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+).

Molecular Properties

Compound Nametris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)
PubChem CID139253787
Molecular FormulaC69H51IrN6
Molecular Weight1156.43 g/mol
Exact Mass1156.38
IUPAC Nametris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)
SMILES[Ir+3].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/3C23H17N2.Ir/c3*1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;/h3*1-14,16-18H;/q3*-1;+3
InChIKeyHMTFUJNHQURHCV-UHFFFAOYSA-N
XLogP18.05
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.43
LogP ≤ 518.05
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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Related Compounds

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
Tris(2-pyridylmethyl)amine
CID 379259
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
1,4-Bis(2-(2-pyridinyl)ethyl)piperazine
CID 97230
Quinolinium, 1,1a(2),1a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729420
N-methyl-1-[6-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-N-(pyridin-2-ylmethyl)methanamine
CID 127045278
Pyridoclax
CID 92042827
Iron, tris(2,2'-bipyridine-kappaN1,kappaN1')-, (OC-6-11)-
CID 3032636
Ir(ppy)3
CID 11388194
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171

Frequently Asked Questions

What is the IUPAC name of tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)?
The IUPAC name of tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+) (CID 139253787) is tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+).
What is the SMILES notation for tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)?
The canonical SMILES for tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+) is [Ir+3].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)?
The InChIKey is HMTFUJNHQURHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H17N2.Ir/c3*1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;/h3*1-14,16-18H;/q3*-1;+3.
What are the key properties of tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)?
tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+) has a molecular weight of 1156.43 g/mol, XLogP of 18.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+) is sourced from PubChem (CID 139253787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).