bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine

C69H50IrN5 — CID 58225126

IUPACbis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine
SMILESC=Cc1ccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc3ccccc23)cc1.C=Cc1ccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc3ccccc23)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C29H21N2.C11H8N.Ir/c2*1-2-22-16-18-25(19-17-22)31(29-15-8-10-23-9-3-4-13-27(23)29)26-12-7-11-24(21-26)28-14-5-6-20-30-28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-10,12-21H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyCXBJSMUBZIDUJX-UHFFFAOYSA-N
MW1141.41 g/mol
LogP18.18
Rot. Bonds11

About bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine

bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine (PubChem CID 58225126) has the molecular formula C69H50IrN5 and a molecular weight of 1141.41 g/mol. Its IUPAC name is bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Namebis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine
PubChem CID58225126
Molecular FormulaC69H50IrN5
Molecular Weight1141.41 g/mol
Exact Mass1141.37
IUPAC Namebis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine
SMILESC=Cc1ccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc3ccccc23)cc1.C=Cc1ccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc3ccccc23)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C29H21N2.C11H8N.Ir/c2*1-2-22-16-18-25(19-17-22)31(29-15-8-10-23-9-3-4-13-27(23)29)26-12-7-11-24(21-26)28-14-5-6-20-30-28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-10,12-21H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyCXBJSMUBZIDUJX-UHFFFAOYSA-N
XLogP18.18
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.41
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline;4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylphenyl)phenyl]aniline;iridium;2-phenylpyridine
CID 58225145
deuterioiminophosphane;iridium;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159484611
N-(4-ethenylphenyl)-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaen-4-amine
CID 144754323
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;N-(4-methylphenyl)-N-phenyl-3-pyridin-2-ylbenzene-4-id-1-amine
CID 140595043
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
N,N-bis(3-methylphenyl)-3-pyridin-2-ylbenzene-4-id-1-amine;iridium
CID 21042165
iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
CID 59800942
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
N-(4-ethyl-3-pyridin-2-ylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine
CID 130412746
2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
CID 87688961

Frequently Asked Questions

What is the IUPAC name of bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine?
The IUPAC name of bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine (CID 58225126) is bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine.
What is the SMILES notation for bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine?
The canonical SMILES for bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine is C=Cc1ccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc3ccccc23)cc1.C=Cc1ccc(N(c2cc[c-]c(-c3ccccn3)c2)c2cccc3ccccc23)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine?
The InChIKey is CXBJSMUBZIDUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H21N2.C11H8N.Ir/c2*1-2-22-16-18-25(19-17-22)31(29-15-8-10-23-9-3-4-13-27(23)29)26-12-7-11-24(21-26)28-14-5-6-20-30-28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-10,12-21H,1H2;1-6,8-9H;/q3*-1;+3.
What are the key properties of bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine?
bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine has a molecular weight of 1141.41 g/mol, XLogP of 18.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(4-ethenylphenyl)-N-(3-pyridin-2-ylbenzene-4-id-1-yl)naphthalen-1-amine);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 58225126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).