2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium

C20H20F6IrN- — CID 58013078

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium
SMILESCCCCC(C)(C)c1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir]
InChIInChI=1S/C20H20F6N.Ir/c1-4-5-7-18(2,3)14-6-8-27-17(12-14)13-9-15(19(21,22)23)11-16(10-13)20(24,25)26;/h6,8-9,11-12H,4-5,7H2,1-3H3;/q-1;
InChIKeyHLURYHQISOKNBJ-UHFFFAOYSA-N
MW580.59 g/mol
LogP7.05
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium (PubChem CID 58013078) has the molecular formula C20H20F6IrN- and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium
PubChem CID58013078
Molecular FormulaC20H20F6IrN-
Molecular Weight580.59 g/mol
Exact Mass581.11
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium
SMILESCCCCC(C)(C)c1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir]
InChIInChI=1S/C20H20F6N.Ir/c1-4-5-7-18(2,3)14-6-8-27-17(12-14)13-9-15(19(21,22)23)11-16(10-13)20(24,25)26;/h6,8-9,11-12H,4-5,7H2,1-3H3;/q-1;
InChIKeyHLURYHQISOKNBJ-UHFFFAOYSA-N
XLogP7.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium (CID 58013078) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium is CCCCC(C)(C)c1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium?
The InChIKey is HLURYHQISOKNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N.Ir/c1-4-5-7-18(2,3)14-6-8-27-17(12-14)13-9-15(19(21,22)23)11-16(10-13)20(24,25)26;/h6,8-9,11-12H,4-5,7H2,1-3H3;/q-1;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium has a molecular weight of 580.59 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-(2-methylhexan-2-yl)pyridine;iridium is sourced from PubChem (CID 58013078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).