4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C81H75BCl4Ir3N9O2-3 — CID 157154973

IUPAC4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4[c-]cccc4)nc3)nc(Cl)n2)cc1.CC(C)(C)c1ccc(-c2cc(Cl)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cc(Cl)nc(Cl)n2)cc1.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.[Ir].[Ir].[Ir]
InChIInChI=1S/2C25H21ClN3.C17H19BNO2.C14H14Cl2N2.3Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(26)29-24(28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;1-25(2,3)20-12-9-18(10-13-20)22-15-23(29-24(26)28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-14(2,3)10-6-4-9(5-7-10)11-8-12(15)18-13(16)17-11;;;/h2*4-7,9-16H,1-3H3;5-8,10-12H,1-4H3;4-8H,1-3H3;;;/q3*-1;;;;
InChIKeyMQSAWQARXCMWQA-UHFFFAOYSA-N
MW1935.83 g/mol
LogP20.84
Rot. Bonds9

About 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157154973) has the molecular formula C81H75BCl4Ir3N9O2-3 and a molecular weight of 1935.83 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157154973
Molecular FormulaC81H75BCl4Ir3N9O2-3
Molecular Weight1935.83 g/mol
Exact Mass1935.38
IUPAC Name4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4[c-]cccc4)nc3)nc(Cl)n2)cc1.CC(C)(C)c1ccc(-c2cc(Cl)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cc(Cl)nc(Cl)n2)cc1.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.[Ir].[Ir].[Ir]
InChIInChI=1S/2C25H21ClN3.C17H19BNO2.C14H14Cl2N2.3Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(26)29-24(28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;1-25(2,3)20-12-9-18(10-13-20)22-15-23(29-24(26)28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-14(2,3)10-6-4-9(5-7-10)11-8-12(15)18-13(16)17-11;;;/h2*4-7,9-16H,1-3H3;5-8,10-12H,1-4H3;4-8H,1-3H3;;;/q3*-1;;;;
InChIKeyMQSAWQARXCMWQA-UHFFFAOYSA-N
XLogP20.84
TPSA134.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.83
LogP ≤ 520.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

2,4-Bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
CID 58280814
4-(4-Tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine)
CID 59156345
2-[6-[4-[2-[3,5-Bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
CID 141674074
4,6-Dichloro-2-(4-phenylphenyl)pyrimidine;4-[2-(4-phenylphenyl)-6-quinolin-4-ylpyrimidin-4-yl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157062380
2-[6-(4-Chlorophenyl)-3-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157127276
2,4-Bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(2,6-dimethyl-4-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;bis(iridium)
CID 157255417
Pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine
CID 157294917
2,4-bis(4-tert-butylphenyl)-6-[6-[9,9-dihexyl-7-(2-methylphenyl)-3H-fluoren-3-id-2-yl]-3-pyridinyl]-1,3,5-triazine;4,6-bis(4-tert-butylphenyl)-2-[6-(9-heptyl-7-hexyl-9-pyridin-4-yl-3H-fluoren-3-id-2-yl)-3-pyridinyl]pyrimidine;bis(iridium)
CID 157332569
2,4-Bis(4-pyridin-4-ylphenyl)quinazoline;2,4-dichloroquinazoline;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 157341769
4-Tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157359698
2-Chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 157412280
Tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine
CID 157415772

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157154973) is 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4[c-]cccc4)nc3)nc(Cl)n2)cc1.CC(C)(C)c1ccc(-c2cc(Cl)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cc(Cl)nc(Cl)n2)cc1.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.[Ir].[Ir].[Ir].
What is the InChIKey of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is MQSAWQARXCMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21ClN3.C17H19BNO2.C14H14Cl2N2.3Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(26)29-24(28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;1-25(2,3)20-12-9-18(10-13-20)22-15-23(29-24(26)28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-14(2,3)10-6-4-9(5-7-10)11-8-12(15)18-13(16)17-11;;;/h2*4-7,9-16H,1-3H3;5-8,10-12H,1-4H3;4-8H,1-3H3;;;/q3*-1;;;;.
What are the key properties of 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1935.83 g/mol, XLogP of 20.84, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;4-(4-tert-butylphenyl)-2,6-dichloropyrimidine;tris(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157154973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).