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

C64H63IrN6- — CID 58261631

IUPAC2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)c4)n3)cc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Ir]
InChIInChI=1S/C64H63N6.Ir/c1-61(2,3)49-27-18-42(19-28-49)54-36-47(37-55(66-54)43-20-29-50(30-21-43)62(4,5)6)59-68-58(46-26-35-53(65-40-46)41-16-14-13-15-17-41)69-60(70-59)48-38-56(44-22-31-51(32-23-44)63(7,8)9)67-57(39-48)45-24-33-52(34-25-45)64(10,11)12;/h13-16,18-40H,1-12H3;/q-1;
InChIKeyFVHFGFKIPUHEMO-UHFFFAOYSA-N
MW1108.47 g/mol
LogP16.38
Rot. Bonds8

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

2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (PubChem CID 58261631) has the molecular formula C64H63IrN6- and a molecular weight of 1108.47 g/mol. Its IUPAC name is 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

Molecular Properties

Compound Name2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
PubChem CID58261631
Molecular FormulaC64H63IrN6-
Molecular Weight1108.47 g/mol
Exact Mass1108.47
IUPAC Name2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)c4)n3)cc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Ir]
InChIInChI=1S/C64H63N6.Ir/c1-61(2,3)49-27-18-42(19-28-49)54-36-47(37-55(66-54)43-20-29-50(30-21-43)62(4,5)6)59-68-58(46-26-35-53(65-40-46)41-16-14-13-15-17-41)69-60(70-59)48-38-56(44-22-31-51(32-23-44)63(7,8)9)67-57(39-48)45-24-33-52(34-25-45)64(10,11)12;/h13-16,18-40H,1-12H3;/q-1;
InChIKeyFVHFGFKIPUHEMO-UHFFFAOYSA-N
XLogP16.38
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.47
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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CID 44444228
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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
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
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
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 86292431
4-(4-Benzylpiperazin-1-yl)-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidine
CID 4069661
9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
CID 11793475
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CID 155553853

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
The IUPAC name of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (CID 58261631) is 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.
What is the SMILES notation for 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
The canonical SMILES for 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2cc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)c4)n3)cc(-c3ccc(C(C)(C)C)cc3)n2)cc1.[Ir].
What is the InChIKey of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
The InChIKey is FVHFGFKIPUHEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63N6.Ir/c1-61(2,3)49-27-18-42(19-28-49)54-36-47(37-55(66-54)43-20-29-50(30-21-43)62(4,5)6)59-68-58(46-26-35-53(65-40-46)41-16-14-13-15-17-41)69-60(70-59)48-38-56(44-22-31-51(32-23-44)63(7,8)9)67-57(39-48)45-24-33-52(34-25-45)64(10,11)12;/h13-16,18-40H,1-12H3;/q-1;.
What are the key properties of 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?
2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium has a molecular weight of 1108.47 g/mol, XLogP of 16.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2,6-bis(4-tert-butylphenyl)-4-pyridinyl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 58261631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).