6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

About 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162465955) has the molecular formula C51H51IrN3O-2 and a molecular weight of 932.32 g/mol. Its IUPAC name is 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name	6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID	162465955
Molecular Formula	C51H51IrN3O-2
Molecular Weight	932.32 g/mol
Exact Mass	932.48
IUPAC Name	6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES	[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc(C([2H])([2H])C2CCCC2)ccc1-c1ccc(-c2cc(-c3[c-]cc4nc(C5([2H])CCCC5)oc4c3)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir]
InChI	InChI=1S/C38H39N2O.C13H12N.Ir/c1-24-18-28(20-27-8-4-5-9-27)12-15-32(24)30-13-16-33(25(2)19-30)34-22-36(39-23-26(34)3)31-14-17-35-37(21-31)41-38(40-35)29-10-6-7-11-29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h12-13,15-19,21-23,27,29H,4-11,20H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,20D2,29D;1D3,2D3;
InChIKey	QYQVQIDXUJOIMN-UTKJAEBUSA-N
XLogP	13.50
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.32
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162465955) is 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cc(C([2H])([2H])C2CCCC2)ccc1-c1ccc(-c2cc(-c3[c-]cc4nc(C5([2H])CCCC5)oc4c3)ncc2C([2H])([2H])[2H])c(C([2H])([2H])[2H])c1.[Ir].

What is the InChIKey of 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is QYQVQIDXUJOIMN-UTKJAEBUSA-N. The full InChI is InChI=1S/C38H39N2O.C13H12N.Ir/c1-24-18-28(20-27-8-4-5-9-27)12-15-32(24)30-13-16-33(25(2)19-30)34-22-36(39-23-26(34)3)31-14-17-35-37(21-31)41-38(40-35)29-10-6-7-11-29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h12-13,15-19,21-23,27,29H,4-11,20H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,20D2,29D;1D3,2D3;.

What are the key properties of 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

Where does this data come from?

All data for 6-[4-[4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(1-deuteriocyclopentyl)-5H-1,3-benzoxazol-5-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162465955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).