2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine

C50H42F12IrN2-4 — CID 58663642

IUPAC2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine
SMILESCC(C)(c1[c-]cc(C(F)(F)F)cc1)c1cccc(C(C)(C)c2[c-]cc(C(F)(F)F)cc2)n1.CC(C)(c1[c-]cccc1)c1[c-]c(C(C)(C)c2ccccn2)c(C(F)(F)F)cc1C(F)(F)F.[Ir]
InChIInChI=1S/2C25H21F6N.Ir/c1-22(2,16-8-12-18(13-9-16)24(26,27)28)20-6-5-7-21(32-20)23(3,4)17-10-14-19(15-11-17)25(29,30)31;1-22(2,16-10-6-5-7-11-16)17-14-18(23(3,4)21-12-8-9-13-32-21)20(25(29,30)31)15-19(17)24(26,27)28;/h5-8,10,12-15H,1-4H3;5-10,12-13,15H,1-4H3;/q2*-2;
InChIKeyDJRJNYMBZDWPNF-UHFFFAOYSA-N
MW1091.09 g/mol
LogP14.74
Rot. Bonds8

About 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine

2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine (PubChem CID 58663642) has the molecular formula C50H42F12IrN2-4 and a molecular weight of 1091.09 g/mol. Its IUPAC name is 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine.

Molecular Properties

Compound Name2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine
PubChem CID58663642
Molecular FormulaC50H42F12IrN2-4
Molecular Weight1091.09 g/mol
Exact Mass1091.28
IUPAC Name2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine
SMILESCC(C)(c1[c-]cc(C(F)(F)F)cc1)c1cccc(C(C)(C)c2[c-]cc(C(F)(F)F)cc2)n1.CC(C)(c1[c-]cccc1)c1[c-]c(C(C)(C)c2ccccn2)c(C(F)(F)F)cc1C(F)(F)F.[Ir]
InChIInChI=1S/2C25H21F6N.Ir/c1-22(2,16-8-12-18(13-9-16)24(26,27)28)20-6-5-7-21(32-20)23(3,4)17-10-14-19(15-11-17)25(29,30)31;1-22(2,16-10-6-5-7-11-16)17-14-18(23(3,4)21-12-8-9-13-32-21)20(25(29,30)31)15-19(17)24(26,27)28;/h5-8,10,12-15H,1-4H3;5-10,12-13,15H,1-4H3;/q2*-2;
InChIKeyDJRJNYMBZDWPNF-UHFFFAOYSA-N
XLogP14.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.09
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine?
The IUPAC name of 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine (CID 58663642) is 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine.
What is the SMILES notation for 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine?
The canonical SMILES for 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine is CC(C)(c1[c-]cc(C(F)(F)F)cc1)c1cccc(C(C)(C)c2[c-]cc(C(F)(F)F)cc2)n1.CC(C)(c1[c-]cccc1)c1[c-]c(C(C)(C)c2ccccn2)c(C(F)(F)F)cc1C(F)(F)F.[Ir].
What is the InChIKey of 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine?
The InChIKey is DJRJNYMBZDWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21F6N.Ir/c1-22(2,16-8-12-18(13-9-16)24(26,27)28)20-6-5-7-21(32-20)23(3,4)17-10-14-19(15-11-17)25(29,30)31;1-22(2,16-10-6-5-7-11-16)17-14-18(23(3,4)21-12-8-9-13-32-21)20(25(29,30)31)15-19(17)24(26,27)28;/h5-8,10,12-15H,1-4H3;5-10,12-13,15H,1-4H3;/q2*-2;.
What are the key properties of 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine?
2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine has a molecular weight of 1091.09 g/mol, XLogP of 14.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[4-(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine;iridium;2-[2-[5-(2-phenylpropan-2-yl)-2,4-bis(trifluoromethyl)benzene-6-id-1-yl]propan-2-yl]pyridine is sourced from PubChem (CID 58663642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).