2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)

C97H86Ir3N6-6 — CID 157077848

IUPAC2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)
SMILESCC(C)(C)c1ccc(-c2c[c-]c(-c3ccccn3)cc2)cc1.CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1.Cc1ccc(-c2[c-]cc(-c3ccc(C(C)(C)C)cc3)cc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H22N.2C21H20N.3C11H8N.3Ir/c1-16-5-14-21(23-15-16)19-8-6-17(7-9-19)18-10-12-20(13-11-18)22(2,3)4;1-21(2,3)19-13-11-17(12-14-19)16-7-9-18(10-8-16)20-6-4-5-15-22-20;1-21(2,3)19-13-14-22-20(15-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h5-8,10-15H,1-4H3;4-9,11-15H,1-3H3;4-11,13-15H,1-3H3;3*1-6,8-9H;;;/q6*-1;;;
InChIKeyVQXPHWKAJXWHLS-UHFFFAOYSA-N
MW1912.45 g/mol
LogP24.49
Rot. Bonds9

About 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)

2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine) (PubChem CID 157077848) has the molecular formula C97H86Ir3N6-6 and a molecular weight of 1912.45 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine).

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)
PubChem CID157077848
Molecular FormulaC97H86Ir3N6-6
Molecular Weight1912.45 g/mol
Exact Mass1913.58
IUPAC Name2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)
SMILESCC(C)(C)c1ccc(-c2c[c-]c(-c3ccccn3)cc2)cc1.CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1.Cc1ccc(-c2[c-]cc(-c3ccc(C(C)(C)C)cc3)cc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H22N.2C21H20N.3C11H8N.3Ir/c1-16-5-14-21(23-15-16)19-8-6-17(7-9-19)18-10-12-20(13-11-18)22(2,3)4;1-21(2,3)19-13-11-17(12-14-19)16-7-9-18(10-8-16)20-6-4-5-15-22-20;1-21(2,3)19-13-14-22-20(15-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h5-8,10-15H,1-4H3;4-9,11-15H,1-3H3;4-11,13-15H,1-3H3;3*1-6,8-9H;;;/q6*-1;;;
InChIKeyVQXPHWKAJXWHLS-UHFFFAOYSA-N
XLogP24.49
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001912.45
LogP ≤ 524.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine) with MolForge

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Related Compounds

1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
CID 5103711
Tris[2-(p-tolyl)pyridinium-1-yl] iridium(III)
CID 22283734
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
tris(2,2'-bipyridine)iron(II)
CID 6857601
tris(2,2'-bipyridine)ruthenium(II)
CID 44176403
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
1-[4-[4-[[bis(2-pyridylmethyl)amino]methyl]phenyl]phenyl]-N,N-bis(2-pyridylmethyl)methanamine
CID 16073097
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)?
The IUPAC name of 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine) (CID 157077848) is 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine).
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine) is CC(C)(C)c1ccc(-c2c[c-]c(-c3ccccn3)cc2)cc1.CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1.Cc1ccc(-c2[c-]cc(-c3ccc(C(C)(C)C)cc3)cc2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)?
The InChIKey is VQXPHWKAJXWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N.2C21H20N.3C11H8N.3Ir/c1-16-5-14-21(23-15-16)19-8-6-17(7-9-19)18-10-12-20(13-11-18)22(2,3)4;1-21(2,3)19-13-11-17(12-14-19)16-7-9-18(10-8-16)20-6-4-5-15-22-20;1-21(2,3)19-13-14-22-20(15-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h5-8,10-15H,1-4H3;4-9,11-15H,1-3H3;4-11,13-15H,1-3H3;3*1-6,8-9H;;;/q6*-1;;;.
What are the key properties of 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)?
2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine) has a molecular weight of 1912.45 g/mol, XLogP of 24.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine) is sourced from PubChem (CID 157077848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).