CID 159253476

C97H101Ir2N4O4-3 — CID 159253476

About CID 159253476

CID 159253476 (PubChem CID 159253476) has the molecular formula C97H101Ir2N4O4-3 and a molecular weight of 1782.40 g/mol.

Molecular Properties

• Compound Name: CID 159253476
• PubChem CID: 159253476
• Molecular Formula: C97H101Ir2N4O4-3
• Molecular Weight: 1782.40 g/mol
• Exact Mass: 1782.78
• IUPAC Name: —
• SMILES: C.CO.CO.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccc4ccc5ccccc5c4c23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cc(-c2cccc3c2oc2ccc4ccc5ccccc5c4c23)ncc1C)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Ir]
• InChI: InChI=1S/C31H27NO.C31H26NO.2C16H18N.2CH4O.CH4.2Ir/c2*1-19-18-32-26(16-22(19)17-31(2,3)4)24-10-7-11-25-29-27(33-30(24)25)15-14-21-13-12-20-8-5-6-9-23(20)28(21)29;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;2*1-2;;;/h5-16,18H,17H2,1-4H3;5-9,11-16,18H,17H2,1-4H3;2*4-7,9-10,12H,11H2,1-3H3;2*2H,1H3;1H4;;/q;3*-1;;;;;/i17D2;1D3,17D2;2*11D2
• InChIKey: ABPWYUCGOHUTHM-VHHUCBLXSA-N
• XLogP: 25.63
• TPSA: 118.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1782.40
LogP ≤ 5	25.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159253476?

The IUPAC name of CID 159253476 (CID 159253476) is not available.

What is the SMILES notation for CID 159253476?

The canonical SMILES for CID 159253476 is C.CO.CO.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccc4ccc5ccccc5c4c23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cc(-c2cccc3c2oc2ccc4ccc5ccccc5c4c23)ncc1C)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Ir].

What is the InChIKey of CID 159253476?

The InChIKey is ABPWYUCGOHUTHM-VHHUCBLXSA-N. The full InChI is InChI=1S/C31H27NO.C31H26NO.2C16H18N.2CH4O.CH4.2Ir/c2*1-19-18-32-26(16-22(19)17-31(2,3)4)24-10-7-11-25-29-27(33-30(24)25)15-14-21-13-12-20-8-5-6-9-23(20)28(21)29;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;2*1-2;;;/h5-16,18H,17H2,1-4H3;5-9,11-16,18H,17H2,1-4H3;2*4-7,9-10,12H,11H2,1-3H3;2*2H,1H3;1H4;;/q;3*-1;;;;;/i17D2;1D3,17D2;2*11D2;;;;;.

What are the key properties of CID 159253476?

CID 159253476 has a molecular weight of 1782.40 g/mol, XLogP of 25.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159253476 is sourced from PubChem (CID 159253476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).