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

C41H36F3IrN4- — CID 58280817

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
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]
InChIInChI=1S/C41H36F3N4.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;/h7-9,11-25H,1-6H3;/q-1;
InChIKeyMKZOULDITGZLCY-UHFFFAOYSA-N
MW833.98 g/mol
LogP11.01
Rot. Bonds5

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

2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 58280817) has the molecular formula C41H36F3IrN4- and a molecular weight of 833.98 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.

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
PubChem CID58280817
Molecular FormulaC41H36F3IrN4-
Molecular Weight833.98 g/mol
Exact Mass834.25
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
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]
InChIInChI=1S/C41H36F3N4.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;/h7-9,11-25H,1-6H3;/q-1;
InChIKeyMKZOULDITGZLCY-UHFFFAOYSA-N
XLogP11.01
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.98
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Azd-3839
CID 46202416
(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
CID 46206292
1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46202415
4-Fluoro-1-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206291
4-Fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206642
1-(2,6-Dimethylpyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46206643
5-methyl-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 60167891
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]pyrimidin-4-amine
CID 60167911
2-(2-Isopropylphenyl)-5,6-dimethyl-N-(4-(pyridin-3-yl)benzyl)pyrimidin-4-amine
CID 60167929
4-(difluoromethyl)-6-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 3245232
4-(4-Methylpiperazin-1-yl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 4388740
(S)-2-((3,3-dimethyl-4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 54580322

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?
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 (CID 58280817) 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.
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?
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 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].
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?
The InChIKey is MKZOULDITGZLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F3N4.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;/h7-9,11-25H,1-6H3;/q-1;.
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?
2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 833.98 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58280817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).