2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)

C52H60Ir2N6O4-4 — CID 158853823

IUPAC2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2ncccn2)[c-]c1.CC(C)(C)c1c[c-]c(-c2ncccn2)cc1.CC(C)(C)c1c[c-]c(-c2ncccn2)cc1.[Ir].[Ir]
InChIInChI=1S/2C14H15N2.C14H14N2.2C5H8O2.2Ir/c3*1-14(2,3)12-7-5-11(6-8-12)13-15-9-4-10-16-13;2*1-4(6)3-5(2)7;;/h2*4-5,7-10H,1-3H3;4,7-10H,1-3H3;2*3,6H,1-2H3;;/q2*-1;-2;;;;
InChIKeySYKCFLSGQZASEW-UHFFFAOYSA-N
MW1217.52 g/mol
LogP11.59
Rot. Bonds5

About 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)

2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium) (PubChem CID 158853823) has the molecular formula C52H60Ir2N6O4-4 and a molecular weight of 1217.52 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium).

Molecular Properties

Compound Name2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)
PubChem CID158853823
Molecular FormulaC52H60Ir2N6O4-4
Molecular Weight1217.52 g/mol
Exact Mass1218.40
IUPAC Name2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2ncccn2)[c-]c1.CC(C)(C)c1c[c-]c(-c2ncccn2)cc1.CC(C)(C)c1c[c-]c(-c2ncccn2)cc1.[Ir].[Ir]
InChIInChI=1S/2C14H15N2.C14H14N2.2C5H8O2.2Ir/c3*1-14(2,3)12-7-5-11(6-8-12)13-15-9-4-10-16-13;2*1-4(6)3-5(2)7;;/h2*4-5,7-10H,1-3H3;4,7-10H,1-3H3;2*3,6H,1-2H3;;/q2*-1;-2;;;;
InChIKeySYKCFLSGQZASEW-UHFFFAOYSA-N
XLogP11.59
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.52
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

15-(4-tert-butylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170678696
2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58814037
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
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CID 59343982
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-3-(3H-naphthalen-3-id-2-yl)pyrazole
CID 59661422
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
CID 77413550
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The IUPAC name of 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium) (CID 158853823) is 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium).
What is the SMILES notation for 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The canonical SMILES for 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2ncccn2)[c-]c1.CC(C)(C)c1c[c-]c(-c2ncccn2)cc1.CC(C)(C)c1c[c-]c(-c2ncccn2)cc1.[Ir].[Ir].
What is the InChIKey of 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The InChIKey is SYKCFLSGQZASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15N2.C14H14N2.2C5H8O2.2Ir/c3*1-14(2,3)12-7-5-11(6-8-12)13-15-9-4-10-16-13;2*1-4(6)3-5(2)7;;/h2*4-5,7-10H,1-3H3;4,7-10H,1-3H3;2*3,6H,1-2H3;;/q2*-1;-2;;;;.
What are the key properties of 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium)?
2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium) has a molecular weight of 1217.52 g/mol, XLogP of 11.59, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzene-2,6-diid-1-yl)pyrimidine;bis(2-(4-tert-butylbenzene-6-id-1-yl)pyrimidine);bis(4-hydroxypent-3-en-2-one);bis(iridium) is sourced from PubChem (CID 158853823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).