2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine

C61H44IrN3 — CID 59800864

IUPAC2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine
SMILESC=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N.C19H14N.C11H8N.Ir/c1-2-23-9-5-10-24(19-23)25-11-6-12-26(20-25)27-13-7-14-28(21-27)29-15-8-16-30(22-29)31-17-3-4-18-32-31;1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-15,17-22H,1H2;2-9,11-14H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyDKMJHTSAQQSEOL-UHFFFAOYSA-N
MW1011.26 g/mol
LogP15.60
Rot. Bonds9

About 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine

2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine (PubChem CID 59800864) has the molecular formula C61H44IrN3 and a molecular weight of 1011.26 g/mol. Its IUPAC name is 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Name2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine
PubChem CID59800864
Molecular FormulaC61H44IrN3
Molecular Weight1011.26 g/mol
Exact Mass1011.32
IUPAC Name2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine
SMILESC=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N.C19H14N.C11H8N.Ir/c1-2-23-9-5-10-24(19-23)25-11-6-12-26(20-25)27-13-7-14-28(21-27)29-15-8-16-30(22-29)31-17-3-4-18-32-31;1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-15,17-22H,1H2;2-9,11-14H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyDKMJHTSAQQSEOL-UHFFFAOYSA-N
XLogP15.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.26
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine?
The IUPAC name of 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine (CID 59800864) is 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine.
What is the SMILES notation for 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine?
The canonical SMILES for 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine is C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine?
The InChIKey is DKMJHTSAQQSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N.C19H14N.C11H8N.Ir/c1-2-23-9-5-10-24(19-23)25-11-6-12-26(20-25)27-13-7-14-28(21-27)29-15-8-16-30(22-29)31-17-3-4-18-32-31;1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-15,17-22H,1H2;2-9,11-14H,1H2;1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine?
2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine has a molecular weight of 1011.26 g/mol, XLogP of 15.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine is sourced from PubChem (CID 59800864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).