4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)

C123H108Ir5N7-7 — CID 159954151

IUPAC4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)
SMILESCC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C21H20N.C20H18N.C18H14N.2C11H8N.5Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-15(2)19-11-12-20(21-14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h2*4-10,12-15H,1-3H3;3-9,11-12,14-16H,13H2,1-2H3;3-9,11-15H,1-2H3;2-8,10-13H,1H3;2*1-6,8-9H;;;;;/q7*-1;;;;;
InChIKeyRTMRSCUDQJESMP-UHFFFAOYSA-N
MW2645.35 g/mol
LogP31.39
Rot. Bonds15

About 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)

4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine) (PubChem CID 159954151) has the molecular formula C123H108Ir5N7-7 and a molecular weight of 2645.35 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine).

Molecular Properties

Compound Name4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)
PubChem CID159954151
Molecular FormulaC123H108Ir5N7-7
Molecular Weight2645.35 g/mol
Exact Mass2647.69
IUPAC Name4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)
SMILESCC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C21H20N.C20H18N.C18H14N.2C11H8N.5Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-15(2)19-11-12-20(21-14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h2*4-10,12-15H,1-3H3;3-9,11-12,14-16H,13H2,1-2H3;3-9,11-15H,1-2H3;2-8,10-13H,1H3;2*1-6,8-9H;;;;;/q7*-1;;;;;
InChIKeyRTMRSCUDQJESMP-UHFFFAOYSA-N
XLogP31.39
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms135
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002645.35
LogP ≤ 531.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)?
The IUPAC name of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine) (CID 159954151) is 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine).
What is the SMILES notation for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)?
The canonical SMILES for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine) is CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)?
The InChIKey is RTMRSCUDQJESMP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H20N.C20H18N.C18H14N.2C11H8N.5Ir/c1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-15(2)19-11-12-20(21-14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h2*4-10,12-15H,1-3H3;3-9,11-12,14-16H,13H2,1-2H3;3-9,11-15H,1-2H3;2-8,10-13H,1H3;2*1-6,8-9H;;;;;/q7*-1;;;;;.
What are the key properties of 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine)?
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine) has a molecular weight of 2645.35 g/mol, XLogP of 31.39, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 159954151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).