bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)

C168H168Ir7N12O12S2-12 — CID 162275118

IUPACbis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1C1=NCCO1.[c-]1ccccc1C1=NCCO1
InChIInChI=1S/2C15H16N.2C13H8NS.3C12H10N.3C11H8N.2C9H8NO.5C5H10O2.7Ir/c2*1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;5*1-4(6)3-5(2)7;;;;;;;/h2*4-7,9-11H,1-3H3;2*1-6,8-9H;3*2-7,9H,1H3;3*1-6,8-9H;2*1-4H,6-7H2;5*3-4,6-7H,1-2H3;;;;;;;/q12*-1;;;;;;;;;;;;
InChIKeyDTKWBBZCXBKFSE-UHFFFAOYSA-N
MW3956.92 g/mol
LogP38.09
Rot. Bonds17

About bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)

bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine) (PubChem CID 162275118) has the molecular formula C168H168Ir7N12O12S2-12 and a molecular weight of 3956.92 g/mol. Its IUPAC name is bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine).

Molecular Properties

Compound Namebis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)
PubChem CID162275118
Molecular FormulaC168H168Ir7N12O12S2-12
Molecular Weight3956.92 g/mol
Exact Mass3959.98
IUPAC Namebis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1C1=NCCO1.[c-]1ccccc1C1=NCCO1
InChIInChI=1S/2C15H16N.2C13H8NS.3C12H10N.3C11H8N.2C9H8NO.5C5H10O2.7Ir/c2*1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;5*1-4(6)3-5(2)7;;;;;;;/h2*4-7,9-11H,1-3H3;2*1-6,8-9H;3*2-7,9H,1H3;3*1-6,8-9H;2*1-4H,6-7H2;5*3-4,6-7H,1-2H3;;;;;;;/q12*-1;;;;;;;;;;;;
InChIKeyDTKWBBZCXBKFSE-UHFFFAOYSA-N
XLogP38.09
TPSA374.38 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003956.92
LogP ≤ 538.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)
CID 146899918
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
2-(4-tert-butylbenzene-6-id-1-yl)-6-ethenylquinoline;2-(3,4-dimethylbenzene-6-id-1-yl)-6-ethenylquinoline;2-(3-ethenylbenzene-6-id-1-yl)-6-methylquinoline;2-(4-ethenylbenzene-6-id-1-yl)quinoline;tetrakis(iridium);tetrakis(2-phenylpyridine)
CID 158242903
iridium(3+);tris(2-phenyl-1,3-benzothiazole)
CID 58969594
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
iridium;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
lithium 2-phenyl-4,5-dihydro-1,3-oxazole
CID 25258689
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162709347
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
CID 176584077

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)?
The IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine) (CID 162275118) is bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine).
What is the SMILES notation for bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)?
The canonical SMILES for bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine) is CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1C1=NCCO1.[c-]1ccccc1C1=NCCO1.
What is the InChIKey of bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)?
The InChIKey is DTKWBBZCXBKFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16N.2C13H8NS.3C12H10N.3C11H8N.2C9H8NO.5C5H10O2.7Ir/c2*1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-4-8(5-3-1)9-10-6-7-11-9;5*1-4(6)3-5(2)7;;;;;;;/h2*4-7,9-11H,1-3H3;2*1-6,8-9H;3*2-7,9H,1H3;3*1-6,8-9H;2*1-4H,6-7H2;5*3-4,6-7H,1-2H3;;;;;;;/q12*-1;;;;;;;;;;;;.
What are the key properties of bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine)?
bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine) has a molecular weight of 3956.92 g/mol, XLogP of 38.09, 17 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylbenzene-6-id-1-yl)pyridine);heptakis(iridium);tris(2-(4-methylbenzene-6-id-1-yl)pyridine);pentakis(pent-2-ene-2,4-diol);bis(2-phenyl-1,3-benzothiazole);bis(2-phenyl-4,5-dihydro-1,3-oxazole);tris(2-phenylpyridine) is sourced from PubChem (CID 162275118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).