5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine

C44H42Ir2N4O4-2 — CID 159349162

IUPAC5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccc(C)c1-c1cnc(-c2[c-]cccc2)nc1.[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C18H15N2.C16H11N2.2C5H8O2.2Ir/c1-13-7-6-8-14(2)17(13)16-11-19-18(20-12-16)15-9-4-3-5-10-15;1-3-7-13(8-4-1)15-11-17-16(18-12-15)14-9-5-2-6-10-14;2*1-4(6)3-5(2)7;;/h3-9,11-12H,1-2H3;1-9,11-12H;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyLZTTTWNAZVLJHR-UHFFFAOYSA-N
MW1075.28 g/mol
LogP9.91
Rot. Bonds6

About 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine

5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine (PubChem CID 159349162) has the molecular formula C44H42Ir2N4O4-2 and a molecular weight of 1075.28 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
PubChem CID159349162
Molecular FormulaC44H42Ir2N4O4-2
Molecular Weight1075.28 g/mol
Exact Mass1076.25
IUPAC Name5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccc(C)c1-c1cnc(-c2[c-]cccc2)nc1.[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C18H15N2.C16H11N2.2C5H8O2.2Ir/c1-13-7-6-8-14(2)17(13)16-11-19-18(20-12-16)15-9-4-3-5-10-15;1-3-7-13(8-4-1)15-11-17-16(18-12-15)14-9-5-2-6-10-14;2*1-4(6)3-5(2)7;;/h3-9,11-12H,1-2H3;1-9,11-12H;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyLZTTTWNAZVLJHR-UHFFFAOYSA-N
XLogP9.91
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.28
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626171
4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
CID 161338404
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
CID 159663454
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium
CID 146957225
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine?
The IUPAC name of 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine (CID 159349162) is 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine?
The canonical SMILES for 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccc(C)c1-c1cnc(-c2[c-]cccc2)nc1.[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)cn1.
What is the InChIKey of 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine?
The InChIKey is LZTTTWNAZVLJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2.C16H11N2.2C5H8O2.2Ir/c1-13-7-6-8-14(2)17(13)16-11-19-18(20-12-16)15-9-4-3-5-10-15;1-3-7-13(8-4-1)15-11-17-16(18-12-15)14-9-5-2-6-10-14;2*1-4(6)3-5(2)7;;/h3-9,11-12H,1-2H3;1-9,11-12H;2*3,6H,1-2H3;;/q2*-1;;;;.
What are the key properties of 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine?
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine has a molecular weight of 1075.28 g/mol, XLogP of 9.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine is sourced from PubChem (CID 159349162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).