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

C73H52IrN3 — CID 59800926

IUPACbis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine
SMILESC=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C31H22N.C11H8N.Ir/c2*1-2-23-9-5-10-24(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-15,17-22H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyVDKMBYZUJVPUFN-UHFFFAOYSA-N
MW1163.46 g/mol
LogP18.93
Rot. Bonds11

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

bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine (PubChem CID 59800926) has the molecular formula C73H52IrN3 and a molecular weight of 1163.46 g/mol. Its IUPAC name is bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Namebis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine
PubChem CID59800926
Molecular FormulaC73H52IrN3
Molecular Weight1163.46 g/mol
Exact Mass1163.38
IUPAC Namebis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine
SMILESC=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C31H22N.C11H8N.Ir/c2*1-2-23-9-5-10-24(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-15,17-22H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyVDKMBYZUJVPUFN-UHFFFAOYSA-N
XLogP18.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.46
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 209876
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9-[(1-Benzylpyridin-1-ium-3-yl)methyl]-1,2,3,4-tetrahydrocarbazole bromide
CID 145949925
9-[[1-[(3-Methylphenyl)methyl]pyridin-1-ium-3-yl]methyl]-1,2,3,4-tetrahydrocarbazole chloride
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Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine?
The IUPAC name of bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine (CID 59800926) is bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine.
What is the SMILES notation for bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine?
The canonical SMILES for bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine is C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine?
The InChIKey is VDKMBYZUJVPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H22N.C11H8N.Ir/c2*1-2-23-9-5-10-24(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-15,17-22H,1H2;1-6,8-9H;/q3*-1;+3.
What are the key properties of bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine?
bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine has a molecular weight of 1163.46 g/mol, XLogP of 18.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 59800926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).