4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine

C179H165Ir6N19O2-6 — CID 157463631

IUPAC4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cnc(-c3ccc(-c4[c-]cccc4)nc3)nc2)cc1.CCCCc1ccc(-c2cc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1cnc(-c2ccc(-c3[c-]cccc3)nc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C35H34N3.C29H22N3.C28H21N4.C25H22N3.C16H12N3.C11H20O2.6Ir/c1-34(2,3)28-17-12-25(13-18-28)31-22-32(26-14-19-29(20-15-26)35(4,5)6)38-33(37-31)27-16-21-30(36-23-27)24-10-8-7-9-11-24;1-3-5-10-26-14-18-29(19-15-26)33-24-34(30-20-16-27(17-21-30)11-6-4-2)38-35(37-33)31-22-23-32(36-25-31)28-12-8-7-9-13-28;1-20-8-12-23(13-9-20)27-18-28(24-14-10-21(2)11-15-24)32-29(31-27)25-16-17-26(30-19-25)22-6-4-3-5-7-22;1-19-8-12-22(13-9-19)26-30-27(23-14-10-20(2)11-15-23)32-28(31-26)24-16-17-25(29-18-24)21-6-4-3-5-7-21;1-25(2,3)22-12-9-18(10-13-22)21-16-27-24(28-17-21)20-11-14-23(26-15-20)19-7-5-4-6-8-19;1-12-9-18-16(19-10-12)14-7-8-15(17-11-14)13-5-3-2-4-6-13;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;;/h7-10,12-23H,1-6H3;7-9,12,14-25H,3-6,10-11H2,1-2H3;3-6,8-19H,1-2H3;3-6,8-18H,1-2H3;4-7,9-17H,1-3H3;2-5,7-11H,1H3;7,12H,1-6H3;;;;;;/q6*-1;;;;;;;
InChIKeyMLGMTAFZFYBBQG-UHFFFAOYSA-N
MW3767.72 g/mol
LogP43.63
Rot. Bonds28

About 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine

4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine (PubChem CID 157463631) has the molecular formula C179H165Ir6N19O2-6 and a molecular weight of 3767.72 g/mol. Its IUPAC name is 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine
PubChem CID157463631
Molecular FormulaC179H165Ir6N19O2-6
Molecular Weight3767.72 g/mol
Exact Mass3770.12
IUPAC Name4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cnc(-c3ccc(-c4[c-]cccc4)nc3)nc2)cc1.CCCCc1ccc(-c2cc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1cnc(-c2ccc(-c3[c-]cccc3)nc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C35H34N3.C29H22N3.C28H21N4.C25H22N3.C16H12N3.C11H20O2.6Ir/c1-34(2,3)28-17-12-25(13-18-28)31-22-32(26-14-19-29(20-15-26)35(4,5)6)38-33(37-31)27-16-21-30(36-23-27)24-10-8-7-9-11-24;1-3-5-10-26-14-18-29(19-15-26)33-24-34(30-20-16-27(17-21-30)11-6-4-2)38-35(37-33)31-22-23-32(36-25-31)28-12-8-7-9-13-28;1-20-8-12-23(13-9-20)27-18-28(24-14-10-21(2)11-15-24)32-29(31-27)25-16-17-26(30-19-25)22-6-4-3-5-7-22;1-19-8-12-22(13-9-19)26-30-27(23-14-10-20(2)11-15-23)32-28(31-26)24-16-17-25(29-18-24)21-6-4-3-5-7-21;1-25(2,3)22-12-9-18(10-13-22)21-16-27-24(28-17-21)20-11-14-23(26-15-20)19-7-5-4-6-8-19;1-12-9-18-16(19-10-12)14-7-8-15(17-11-14)13-5-3-2-4-6-13;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;;/h7-10,12-23H,1-6H3;7-9,12,14-25H,3-6,10-11H2,1-2H3;3-6,8-19H,1-2H3;3-6,8-18H,1-2H3;4-7,9-17H,1-3H3;2-5,7-11H,1H3;7,12H,1-6H3;;;;;;/q6*-1;;;;;;;
InChIKeyMLGMTAFZFYBBQG-UHFFFAOYSA-N
XLogP43.63
TPSA282.21 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003767.72
LogP ≤ 543.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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'}

Analyze 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58280757
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156307
2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium
CID 58280798
2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 166502162
1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
CID 59156291

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine?
The IUPAC name of 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine (CID 157463631) is 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine.
What is the SMILES notation for 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine?
The canonical SMILES for 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cnc(-c3ccc(-c4[c-]cccc4)nc3)nc2)cc1.CCCCc1ccc(-c2cc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1cnc(-c2ccc(-c3[c-]cccc3)nc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine?
The InChIKey is MLGMTAFZFYBBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H34N3.C29H22N3.C28H21N4.C25H22N3.C16H12N3.C11H20O2.6Ir/c1-34(2,3)28-17-12-25(13-18-28)31-22-32(26-14-19-29(20-15-26)35(4,5)6)38-33(37-31)27-16-21-30(36-23-27)24-10-8-7-9-11-24;1-3-5-10-26-14-18-29(19-15-26)33-24-34(30-20-16-27(17-21-30)11-6-4-2)38-35(37-33)31-22-23-32(36-25-31)28-12-8-7-9-13-28;1-20-8-12-23(13-9-20)27-18-28(24-14-10-21(2)11-15-24)32-29(31-27)25-16-17-26(30-19-25)22-6-4-3-5-7-22;1-19-8-12-22(13-9-19)26-30-27(23-14-10-20(2)11-15-23)32-28(31-26)24-16-17-25(29-18-24)21-6-4-3-5-7-21;1-25(2,3)22-12-9-18(10-13-22)21-16-27-24(28-17-21)20-11-14-23(26-15-20)19-7-5-4-6-8-19;1-12-9-18-16(19-10-12)14-7-8-15(17-11-14)13-5-3-2-4-6-13;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;;/h7-10,12-23H,1-6H3;7-9,12,14-25H,3-6,10-11H2,1-2H3;3-6,8-19H,1-2H3;3-6,8-18H,1-2H3;4-7,9-17H,1-3H3;2-5,7-11H,1H3;7,12H,1-6H3;;;;;;/q6*-1;;;;;;;.
What are the key properties of 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine?
4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine has a molecular weight of 3767.72 g/mol, XLogP of 43.63, 28 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 157463631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).