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

C49H49IrN5-2 — CID 58280763

IUPAC2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir]
InChIInChI=1S/C34H33N4.C15H16N.Ir/c1-33(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;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;/h7-10,12-22H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyYAQXSTXJSSMGHC-UHFFFAOYSA-N
MW900.18 g/mol
LogP12.17
Rot. Bonds5

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

2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 58280763) has the molecular formula C49H49IrN5-2 and a molecular weight of 900.18 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium
PubChem CID58280763
Molecular FormulaC49H49IrN5-2
Molecular Weight900.18 g/mol
Exact Mass900.36
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium
SMILESCC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir]
InChIInChI=1S/C34H33N4.C15H16N.Ir/c1-33(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;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;/h7-10,12-22H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyYAQXSTXJSSMGHC-UHFFFAOYSA-N
XLogP12.17
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.18
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2-dimethyl-propyl)-6-(4-methyl-benzyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444204
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-(2-methyl-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-5-phenylpyridine-3-carbonitrile
CID 11260243
4-[7-[1-(3,3-Dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 24887644
6-(4-((diethylamino)methyl)benzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444225
6-(4-((4-methylpiperazin-1-yl)methyl)benzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444228
6-(4-methylphenyl)-7-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10273318
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
6-((4-(2-(4-Tert-butylphenyl)imidazo[1,2-a]pyridin-8-yl)piperazin-1-yl)methyl)quinoxaline
CID 15602807
2-((4-(2-(4-Tert-butylphenyl)imidazo[1,2-a]pyridin-8-yl)piperazin-1-yl)methyl)quinoxaline
CID 15602808
6-(4-((diethylamino)methyl)benzyl)-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 17968180
6-biphenyl-4-ylmethyl-7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444200

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium (CID 58280763) is 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium is CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir].
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is YAQXSTXJSSMGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N4.C15H16N.Ir/c1-33(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;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;/h7-10,12-22H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium?
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 900.18 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 58280763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).