2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine

C57H49IrN5-2 — CID 58280777

IUPAC2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)nc(-c4ccc(-c5[c-]cccc5)nc4)n3)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H41N4.C11H8N.Ir/c1-45(2,3)39-25-20-33(21-26-39)31-12-16-36(17-13-31)42-48-43(37-18-14-32(15-19-37)34-22-27-40(28-23-34)46(4,5)6)50-44(49-42)38-24-29-41(47-30-38)35-10-8-7-9-11-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-10,12-30H,1-6H3;1-6,8-9H;/q2*-1;
InChIKeyBZRCHRUCFKSZRL-UHFFFAOYSA-N
MW996.27 g/mol
LogP14.21
Rot. Bonds7

About 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine

2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine (PubChem CID 58280777) has the molecular formula C57H49IrN5-2 and a molecular weight of 996.27 g/mol. Its IUPAC name is 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine
PubChem CID58280777
Molecular FormulaC57H49IrN5-2
Molecular Weight996.27 g/mol
Exact Mass996.36
IUPAC Name2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)nc(-c4ccc(-c5[c-]cccc5)nc4)n3)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H41N4.C11H8N.Ir/c1-45(2,3)39-25-20-33(21-26-39)31-12-16-36(17-13-31)42-48-43(37-18-14-32(15-19-37)34-22-27-40(28-23-34)46(4,5)6)50-44(49-42)38-24-29-41(47-30-38)35-10-8-7-9-11-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-10,12-30H,1-6H3;1-6,8-9H;/q2*-1;
InChIKeyBZRCHRUCFKSZRL-UHFFFAOYSA-N
XLogP14.21
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.27
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine with MolForge

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Related Compounds

2-methyl-1-(8-(2-(4-phenyl-1-(pyrimidin-2-yl)piperidin-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)-1H-benzo[d]imidazole
CID 44573097
6-(4-((4-methylpiperazin-1-yl)methyl)benzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444228
2-(4-tert-butylphenyl)-8-(4-((1-ethyl-5-methyl-1H-imidazol-4-yl)methyl)piperazin-1-yl)imidazo[1,2-a]pyridine
CID 11532637
2-((4-(2-(4-Tert-butylphenyl)imidazo[1,2-a]pyridin-8-yl)piperazin-1-yl)methyl)quinoxaline
CID 15602808
6-biphenyl-4-ylmethyl-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444200
6-(4-((4-methylpiperazin-1-yl)methyl)benzyl)-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444202
2-(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)-1-methyl-1H-benzo[d]imidazole
CID 44406353
2-(4-Methylphenyl)-3-[[4-[[2-(4-methylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 122183051
7-Methyl-3-[[4-[(7-methyl-2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]piperazin-1-yl]methyl]-2-phenylimidazo[1,2-a]pyrimidine
CID 122183054
2-(2-Methylphenyl)-3-[[4-[[2-(2-methylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 122183060
4-(4-Benzylpiperazin-1-yl)-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidine
CID 4069661
3-(4-Tert-butylphenyl)-6-pyridin-4-ylimidazo[1,2-a]pyrazine
CID 155553853

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine?
The IUPAC name of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine (CID 58280777) is 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine.
What is the SMILES notation for 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine?
The canonical SMILES for 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine is CC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)nc(-c4ccc(-c5[c-]cccc5)nc4)n3)cc2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine?
The InChIKey is BZRCHRUCFKSZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N4.C11H8N.Ir/c1-45(2,3)39-25-20-33(21-26-39)31-12-16-36(17-13-31)42-48-43(37-18-14-32(15-19-37)34-22-27-40(28-23-34)46(4,5)6)50-44(49-42)38-24-29-41(47-30-38)35-10-8-7-9-11-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-10,12-30H,1-6H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine?
2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine has a molecular weight of 996.27 g/mol, XLogP of 14.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium;2-phenylpyridine is sourced from PubChem (CID 58280777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).