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

C63H52F3IrN6 — CID 59156282

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc(-c5ccc(C(F)(F)F)cc5)cc4)nc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H36F3N4.2C11H8N.Ir/c1-39(2,3)32-18-13-29(14-19-32)36-46-37(30-15-20-33(21-16-30)40(4,5)6)48-38(47-36)31-17-24-35(45-25-31)28-9-7-26(8-10-28)27-11-22-34(23-12-27)41(42,43)44;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-9,11-25H,1-6H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyOTQYWTATQYIGDQ-UHFFFAOYSA-N
MW1142.36 g/mol
LogP16.11
Rot. Bonds7

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

2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59156282) has the molecular formula C63H52F3IrN6 and a molecular weight of 1142.36 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
PubChem CID59156282
Molecular FormulaC63H52F3IrN6
Molecular Weight1142.36 g/mol
Exact Mass1142.38
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc(-c5ccc(C(F)(F)F)cc5)cc4)nc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H36F3N4.2C11H8N.Ir/c1-39(2,3)32-18-13-29(14-19-32)36-46-37(30-15-20-33(21-16-30)40(4,5)6)48-38(47-36)31-17-24-35(45-25-31)28-9-7-26(8-10-28)27-11-22-34(23-12-27)41(42,43)44;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-9,11-25H,1-6H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyOTQYWTATQYIGDQ-UHFFFAOYSA-N
XLogP16.11
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.36
LogP ≤ 516.11
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(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (CID 59156282) is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc(-c5ccc(C(F)(F)F)cc5)cc4)nc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
The InChIKey is OTQYWTATQYIGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F3N4.2C11H8N.Ir/c1-39(2,3)32-18-13-29(14-19-32)36-46-37(30-15-20-33(21-16-30)40(4,5)6)48-38(47-36)31-17-24-35(45-25-31)28-9-7-26(8-10-28)27-11-22-34(23-12-27)41(42,43)44;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-9,11-25H,1-6H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 1142.36 g/mol, XLogP of 16.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59156282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).