2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium

C36H39ClIrN4 — CID 153452535

IUPAC2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccnc(-c4[c-]cccc4)c3)n2)cc1.[CH2-][ClH+].[CH3+].[Ir]
InChIInChI=1S/C34H33N4.CH3Cl.CH3.Ir/c1-33(2,3)27-16-12-24(13-17-27)30-36-31(25-14-18-28(19-15-25)34(4,5)6)38-32(37-30)26-20-21-35-29(22-26)23-10-8-7-9-11-23;1-2;;/h7-10,12-22H,1-6H3;2H,1H2;1H3;/q-1;;+1;
InChIKeyONAWPOJIYKRASM-UHFFFAOYSA-N
MW755.41 g/mol
LogP8.84
Rot. Bonds4

About 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium

2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium (PubChem CID 153452535) has the molecular formula C36H39ClIrN4 and a molecular weight of 755.41 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium
PubChem CID153452535
Molecular FormulaC36H39ClIrN4
Molecular Weight755.41 g/mol
Exact Mass755.25
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccnc(-c4[c-]cccc4)c3)n2)cc1.[CH2-][ClH+].[CH3+].[Ir]
InChIInChI=1S/C34H33N4.CH3Cl.CH3.Ir/c1-33(2,3)27-16-12-24(13-17-27)30-36-31(25-14-18-28(19-15-25)34(4,5)6)38-32(37-30)26-20-21-35-29(22-26)23-10-8-7-9-11-23;1-2;;/h7-10,12-22H,1-6H3;2H,1H2;1H3;/q-1;;+1;
InChIKeyONAWPOJIYKRASM-UHFFFAOYSA-N
XLogP8.84
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.41
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156336
CID 158250708
CID 158250708
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
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58280757
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
CID 166563934
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
CID 162487319
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-2H-naphthalen-2-ide;bis(2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine);bis(iridium);iridium(3+)
CID 158055297
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium (CID 153452535) is 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccnc(-c4[c-]cccc4)c3)n2)cc1.[CH2-][ClH+].[CH3+].[Ir].
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium?
The InChIKey is ONAWPOJIYKRASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N4.CH3Cl.CH3.Ir/c1-33(2,3)27-16-12-24(13-17-27)30-36-31(25-14-18-28(19-15-25)34(4,5)6)38-32(37-30)26-20-21-35-29(22-26)23-10-8-7-9-11-23;1-2;;/h7-10,12-22H,1-6H3;2H,1H2;1H3;/q-1;;+1;.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium?
2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium has a molecular weight of 755.41 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium is sourced from PubChem (CID 153452535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).