Question 1

What is the IUPAC name of 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

Accepted Answer

The IUPAC name of 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 176583917) is 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Question 2

What is the SMILES notation for 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

Accepted Answer

The canonical SMILES for 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1-c1ccccc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2nc(C([2H])([2H])[2H])ccc23)ncc1C([2H])([2H])[2H].[Ir].

Question 3

What is the InChIKey of 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

Accepted Answer

The InChIKey is TWMAQASNJOHACO-XBYOTWLXSA-N. The full InChI is InChI=1S/C33H33N2O.C22H22N.Ir/c1-20-17-24(23-13-15-33(4,5)16-14-23)10-12-25(20)29-18-30(34-19-21(29)2)28-8-6-7-26-27-11-9-22(3)35-32(27)36-31(26)28;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-13-12-19(15-23-21)22(2,3)4;/h6-7,9-12,17-19,23H,13-16H2,1-5H3;5-10,12-15H,1-4H3;/q2*-1;/i1D3,2D3,3D3,12D,23D;1D3;.

Question 4

What are the key properties of 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

Accepted Answer

5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 980.37 g/mol, XLogP of 14.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 176583917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
PubChem CID	176583917
Molecular Formula	C55H55IrN3O-2
Molecular Weight	980.37 g/mol
Exact Mass	980.49
IUPAC Name	5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
SMILES	[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1-c1ccccc1.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2nc(C([2H])([2H])[2H])ccc23)ncc1C([2H])([2H])[2H].[Ir]
InChI	InChI=1S/C33H33N2O.C22H22N.Ir/c1-20-17-24(23-13-15-33(4,5)16-14-23)10-12-25(20)29-18-30(34-19-21(29)2)28-8-6-7-26-27-11-9-22(3)35-32(27)36-31(26)28;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-13-12-19(15-23-21)22(2,3)4;/h6-7,9-12,17-19,23H,13-16H2,1-5H3;5-10,12-15H,1-4H3;/q2*-1;/i1D3,2D3,3D3,12D,23D;1D3;
InChIKey	TWMAQASNJOHACO-XBYOTWLXSA-N
XLogP	14.94
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	60
Complexity	—

Rule	Value
MW ≤ 500	980.37
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

About 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 5-tert-butyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;8-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium with MolForge

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