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

C103H101IrN12 — CID 58261647

IUPAC2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+)
SMILESCCCCc1ccc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cccc(CCCC)c3)n2)cc1.CCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]ccc(C)c4)nc3)n2)cc1.CCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir+3]
InChIInChI=1S/C35H35N4.2C34H33N4.Ir/c1-4-6-10-26-13-17-28(18-14-26)33-37-34(29-19-15-27(16-20-29)11-7-5-2)39-35(38-33)31-21-22-32(36-24-31)30-12-8-9-25(3)23-30;1-3-5-11-25-17-19-28(20-18-25)32-36-33(29-16-10-13-26(23-29)12-6-4-2)38-34(37-32)30-21-22-31(35-24-30)27-14-8-7-9-15-27;1-3-5-10-25-14-18-28(19-15-25)32-36-33(29-20-16-26(17-21-29)11-6-4-2)38-34(37-32)30-22-23-31(35-24-30)27-12-8-7-9-13-27;/h8-9,13-24H,4-7,10-11H2,1-3H3;7-10,13-14,16-24H,3-6,11-12H2,1-2H3;7-9,12,14-24H,3-6,10-11H2,1-2H3;/q3*-1;+3
InChIKeyHTRFAPVRLZPJST-UHFFFAOYSA-N
MW1699.24 g/mol
LogP25.57
Rot. Bonds30

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

2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+) (PubChem CID 58261647) has the molecular formula C103H101IrN12 and a molecular weight of 1699.24 g/mol. Its IUPAC name is 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+).

Molecular Properties

Compound Name2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+)
PubChem CID58261647
Molecular FormulaC103H101IrN12
Molecular Weight1699.24 g/mol
Exact Mass1698.79
IUPAC Name2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+)
SMILESCCCCc1ccc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cccc(CCCC)c3)n2)cc1.CCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]ccc(C)c4)nc3)n2)cc1.CCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir+3]
InChIInChI=1S/C35H35N4.2C34H33N4.Ir/c1-4-6-10-26-13-17-28(18-14-26)33-37-34(29-19-15-27(16-20-29)11-7-5-2)39-35(38-33)31-21-22-32(36-24-31)30-12-8-9-25(3)23-30;1-3-5-11-25-17-19-28(20-18-25)32-36-33(29-16-10-13-26(23-29)12-6-4-2)38-34(37-32)30-21-22-31(35-24-30)27-14-8-7-9-15-27;1-3-5-10-25-14-18-28(19-15-25)32-36-33(29-20-16-26(17-21-29)11-6-4-2)38-34(37-32)30-22-23-31(35-24-30)27-12-8-7-9-13-27;/h8-9,13-24H,4-7,10-11H2,1-3H3;7-10,13-14,16-24H,3-6,11-12H2,1-2H3;7-9,12,14-24H,3-6,10-11H2,1-2H3;/q3*-1;+3
InChIKeyHTRFAPVRLZPJST-UHFFFAOYSA-N
XLogP25.57
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.24
LogP ≤ 525.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

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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
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4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-(pyridin-3-yl)pyrimidine
CID 102345540
2,4,6-Tris(3'-(pyridin-3-yl)-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
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2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
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4-[2,5-Dimethyl-4-[8-(4-methylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+)?
The IUPAC name of 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+) (CID 58261647) is 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+).
What is the SMILES notation for 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+)?
The canonical SMILES for 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+) is CCCCc1ccc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cccc(CCCC)c3)n2)cc1.CCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]ccc(C)c4)nc3)n2)cc1.CCCCc1ccc(-c2nc(-c3ccc(CCCC)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir+3].
What is the InChIKey of 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+)?
The InChIKey is HTRFAPVRLZPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N4.2C34H33N4.Ir/c1-4-6-10-26-13-17-28(18-14-26)33-37-34(29-19-15-27(16-20-29)11-7-5-2)39-35(38-33)31-21-22-32(36-24-31)30-12-8-9-25(3)23-30;1-3-5-11-25-17-19-28(20-18-25)32-36-33(29-16-10-13-26(23-29)12-6-4-2)38-34(37-32)30-21-22-31(35-24-30)27-14-8-7-9-15-27;1-3-5-10-25-14-18-28(19-15-25)32-36-33(29-20-16-26(17-21-29)11-6-4-2)38-34(37-32)30-22-23-31(35-24-30)27-12-8-7-9-13-27;/h8-9,13-24H,4-7,10-11H2,1-3H3;7-10,13-14,16-24H,3-6,11-12H2,1-2H3;7-9,12,14-24H,3-6,10-11H2,1-2H3;/q3*-1;+3.
What are the key properties of 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+)?
2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+) has a molecular weight of 1699.24 g/mol, XLogP of 25.57, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-butylphenyl)-6-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-1,3,5-triazine;2,4-bis(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-(3-butylphenyl)-4-(4-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 58261647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).