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

C73H55IrN5-2 — CID 58225145

IUPAC4-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
SMILESC=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cccc(-c4ccccn4)c3)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H24N2.C31H23N2.C11H8N.Ir/c2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-23H,1H2;2-9,11-23H,1H2;1-6,8-9H;/q;2*-1;
InChIKeyKILQLYFPMYRNHK-UHFFFAOYSA-N
MW1194.50 g/mol
LogP19.40
Rot. Bonds13

About 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

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 (PubChem CID 58225145) has the molecular formula C73H55IrN5-2 and a molecular weight of 1194.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID58225145
Molecular FormulaC73H55IrN5-2
Molecular Weight1194.50 g/mol
Exact Mass1194.41
IUPAC Name4-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
SMILESC=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cccc(-c4ccccn4)c3)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H24N2.C31H23N2.C11H8N.Ir/c2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-23H,1H2;2-9,11-23H,1H2;1-6,8-9H;/q;2*-1;
InChIKeyKILQLYFPMYRNHK-UHFFFAOYSA-N
XLogP19.40
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.50
LogP ≤ 519.40
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cccc(-c4ccccn4)c3)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is KILQLYFPMYRNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2.C31H23N2.C11H8N.Ir/c2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-23H,1H2;2-9,11-23H,1H2;1-6,8-9H;/q;2*-1;.
What are the key properties of 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?
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 has a molecular weight of 1194.50 g/mol, XLogP of 19.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58225145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).