4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)

C37H38IrN3O — CID 154587903

About 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)

4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+) (PubChem CID 154587903) has the molecular formula C37H38IrN3O and a molecular weight of 737.98 g/mol. Its IUPAC name is 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+).

Molecular Properties

• Compound Name: 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)
• PubChem CID: 154587903
• Molecular Formula: C37H38IrN3O
• Molecular Weight: 737.98 g/mol
• Exact Mass: 738.30
• IUPAC Name: 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)
• SMILES: C=C(C)/C=[C-]\C(=C\C)c1cc(C2CCCC2)c(C)cn1.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cc2c(c1)oc1nccc(C)c12.[Ir+3]
• InChI: InChI=1S/C19H24N.C18H14N2O.Ir/c1-5-16(11-10-14(2)3)19-12-18(15(4)13-20-19)17-8-6-7-9-17;1-11(2)4-7-15(19)13-5-6-14-16(10-13)21-18-17(14)12(3)8-9-20-18;/h5,10,12-13,17H,2,6-9H2,1,3-4H3;4,6-10H,1H2,2-3H3;/q-1;-2;+3/b16-5-;7-4-;/i;2D3,4D,7D
• InChIKey: UXUZSACQOIASEW-WPZXCULVSA-N
• XLogP: 9.96
• TPSA: 61.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.98
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)?

The IUPAC name of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+) (CID 154587903) is 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+).

What is the SMILES notation for 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)?

The canonical SMILES for 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+) is C=C(C)/C=[C-]\C(=C\C)c1cc(C2CCCC2)c(C)cn1.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cc2c(c1)oc1nccc(C)c12.[Ir+3].

What is the InChIKey of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)?

The InChIKey is UXUZSACQOIASEW-WPZXCULVSA-N. The full InChI is InChI=1S/C19H24N.C18H14N2O.Ir/c1-5-16(11-10-14(2)3)19-12-18(15(4)13-20-19)17-8-6-7-9-17;1-11(2)4-7-15(19)13-5-6-14-16(10-13)21-18-17(14)12(3)8-9-20-18;/h5,10,12-13,17H,2,6-9H2,1,3-4H3;4,6-10H,1H2,2-3H3;/q-1;-2;+3/b16-5-;7-4-;/i;2D3,4D,7D;.

What are the key properties of 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+)?

4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+) has a molecular weight of 737.98 g/mol, XLogP of 9.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyl-5-methyl-2-[(2Z)-6-methylhepta-2,4,6-trien-3-yl]pyridine;[(2Z)-2,3-dideuterio-1-(4-methyl-6H-[1]benzofuro[2,3-b]pyridin-6-id-7-yl)-4-(trideuteriomethyl)penta-2,4-dienylidene]azanide;iridium(3+) is sourced from PubChem (CID 154587903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).