iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)

C46H41IrN4O8 — CID 58914257

About iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)

iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) (PubChem CID 58914257) has the molecular formula C46H41IrN4O8 and a molecular weight of 970.07 g/mol. Its IUPAC name is iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate).

Molecular Properties

• Compound Name: iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
• PubChem CID: 58914257
• Molecular Formula: C46H41IrN4O8
• Molecular Weight: 970.07 g/mol
• Exact Mass: 970.26
• IUPAC Name: iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
• SMILES: C=C(C)C(=O)OCCNC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3]
• InChI: InChI=1S/C18H17N2O4.2C14H12NO2.Ir/c1-13(2)17(21)23-11-10-20-18(22)24-15-7-5-6-14(12-15)16-8-3-4-9-19-16;2*1-2-14(16)17-12-7-5-6-11(10-12)13-8-3-4-9-15-13;/h3-5,7-9,12H,1,10-11H2,2H3,(H,20,22);2*3-5,7-10H,2H2,1H3;/q3*-1;+3
• InChIKey: QGWCCFQOGZMTMP-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 155.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.07
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?

The IUPAC name of iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) (CID 58914257) is iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate).

What is the SMILES notation for iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?

The canonical SMILES for iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) is C=C(C)C(=O)OCCNC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].

What is the InChIKey of iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?

The InChIKey is QGWCCFQOGZMTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O4.2C14H12NO2.Ir/c1-13(2)17(21)23-11-10-20-18(22)24-15-7-5-6-14(12-15)16-8-3-4-9-19-16;2*1-2-14(16)17-12-7-5-6-11(10-12)13-8-3-4-9-15-13;/h3-5,7-9,12H,1,10-11H2,2H3,(H,20,22);2*3-5,7-10H,2H2,1H3;/q3*-1;+3.

What are the key properties of iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?

iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) has a molecular weight of 970.07 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) is sourced from PubChem (CID 58914257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).