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

C69H68IrN8-2 — CID 58280795

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1cc[c-]c(-c2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)nc(-c4ccc(C(C)(C)C)cc4)n3)cn2)c1.[Ir]
InChIInChI=1S/C35H35N4.C34H33N4.Ir/c1-23-9-8-10-26(21-23)30-20-15-27(22-36-30)33-38-31(24-11-16-28(17-12-24)34(2,3)4)37-32(39-33)25-13-18-29(19-14-25)35(5,6)7;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;/h8-9,11-22H,1-7H3;7-10,12-22H,1-6H3;/q2*-1;
InChIKeyWYCYLDAHPNUYQG-UHFFFAOYSA-N
MW1201.58 g/mol
LogP16.97
Rot. Bonds8

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

2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (PubChem CID 58280795) has the molecular formula C69H68IrN8-2 and a molecular weight of 1201.58 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
PubChem CID58280795
Molecular FormulaC69H68IrN8-2
Molecular Weight1201.58 g/mol
Exact Mass1201.52
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1cc[c-]c(-c2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)nc(-c4ccc(C(C)(C)C)cc4)n3)cn2)c1.[Ir]
InChIInChI=1S/C35H35N4.C34H33N4.Ir/c1-23-9-8-10-26(21-23)30-20-15-27(22-36-30)33-38-31(24-11-16-28(17-12-24)34(2,3)4)37-32(39-33)25-13-18-29(19-14-25)35(5,6)7;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;/h8-9,11-22H,1-7H3;7-10,12-22H,1-6H3;/q2*-1;
InChIKeyWYCYLDAHPNUYQG-UHFFFAOYSA-N
XLogP16.97
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.58
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
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
4-(4-Phenethyl-piperazin-1-yl)-10-pyrimidin-2-yl-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine
CID 11351150
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
3-(4-Tert-butylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazine
CID 155567799
2,4,6-Tris(3-(3-pyridyl)phenyl)-1,3,5-triazine
CID 101523658
3,3'-Di(9H-pyrido(2,3-b)-indol-9-yl)biphenyl
CID 102107926
6-(4-Methylpiperidin-1-yl)-2,8-bis(4-phenylphenyl)imidazo[1,2-a]pyridine
CID 145982902
2-(6-Pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1,3-dihydroisoindole
CID 155556236

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (CID 58280795) is 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.Cc1cc[c-]c(-c2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)nc(-c4ccc(C(C)(C)C)cc4)n3)cn2)c1.[Ir].
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
The InChIKey is WYCYLDAHPNUYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N4.C34H33N4.Ir/c1-23-9-8-10-26(21-23)30-20-15-27(22-36-30)33-38-31(24-11-16-28(17-12-24)34(2,3)4)37-32(39-33)25-13-18-29(19-14-25)35(5,6)7;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;/h8-9,11-22H,1-7H3;7-10,12-22H,1-6H3;/q2*-1;.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium has a molecular weight of 1201.58 g/mol, XLogP of 16.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 58280795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).