2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium

C26H27F3IrN3- — CID 140826473

IUPAC2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.[Ir]
InChIInChI=1S/C26H27F3N3.Ir/c1-15-12-21(26(27,28)29)32-22(31-15)17-9-11-20(30-14-17)16-8-10-18-19(13-16)24(4,5)25(6,7)23(18,2)3;/h9-14H,1-7H3;/q-1;
InChIKeyNZVIRFJHLLOVCR-UHFFFAOYSA-N
MW630.73 g/mol
LogP6.93
Rot. Bonds2

About 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium

2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium (PubChem CID 140826473) has the molecular formula C26H27F3IrN3- and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium.

Molecular Properties

Compound Name2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium
PubChem CID140826473
Molecular FormulaC26H27F3IrN3-
Molecular Weight630.73 g/mol
Exact Mass631.18
IUPAC Name2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.[Ir]
InChIInChI=1S/C26H27F3N3.Ir/c1-15-12-21(26(27,28)29)32-22(31-15)17-9-11-20(30-14-17)16-8-10-18-19(13-16)24(4,5)25(6,7)23(18,2)3;/h9-14H,1-7H3;/q-1;
InChIKeyNZVIRFJHLLOVCR-UHFFFAOYSA-N
XLogP6.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium?
The IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium (CID 140826473) is 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium.
What is the SMILES notation for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium?
The canonical SMILES for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium is Cc1cc(C(F)(F)F)nc(-c2ccc(-c3[c-]cc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.[Ir].
What is the InChIKey of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium?
The InChIKey is NZVIRFJHLLOVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N3.Ir/c1-15-12-21(26(27,28)29)32-22(31-15)17-9-11-20(30-14-17)16-8-10-18-19(13-16)24(4,5)25(6,7)23(18,2)3;/h9-14H,1-7H3;/q-1;.
What are the key properties of 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium?
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium has a molecular weight of 630.73 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine;iridium is sourced from PubChem (CID 140826473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).