CID 158383508

C123H132F3Ir2N6O7SSi2-3 — CID 158383508

About CID 158383508

CID 158383508 (PubChem CID 158383508) has the molecular formula C123H132F3Ir2N6O7SSi2-3 and a molecular weight of 2338.12 g/mol.

Molecular Properties

• Compound Name: CID 158383508
• PubChem CID: 158383508
• Molecular Formula: C123H132F3Ir2N6O7SSi2-3
• Molecular Weight: 2338.12 g/mol
• Exact Mass: 2337.88
• IUPAC Name: —
• SMILES: CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[Ir]
• InChI: InChI=1S/C43H40N2O.C43H39N2O.2C17H22NSi.CHF3O3S.2CH4O.2Ir/c2*1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;2*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;2-1(3,4)8(5,6)7;2*1-2;;/h8-26H,1-7H3;8-15,17-26H,1-7H3;2*6-9,11-13H,1-5H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i;;2*13D
• InChIKey: JATCOQWZKSMIBF-WSIYRAEBSA-N
• XLogP: 32.73
• TPSA: 182.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2338.12
LogP ≤ 5	32.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158383508?

The IUPAC name of CID 158383508 (CID 158383508) is not available.

What is the SMILES notation for CID 158383508?

The canonical SMILES for CID 158383508 is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[Ir].

What is the InChIKey of CID 158383508?

The InChIKey is JATCOQWZKSMIBF-WSIYRAEBSA-N. The full InChI is InChI=1S/C43H40N2O.C43H39N2O.2C17H22NSi.CHF3O3S.2CH4O.2Ir/c2*1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;2*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;2-1(3,4)8(5,6)7;2*1-2;;/h8-26H,1-7H3;8-15,17-26H,1-7H3;2*6-9,11-13H,1-5H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i;;2*13D;;;;;.

What are the key properties of CID 158383508?

CID 158383508 has a molecular weight of 2338.12 g/mol, XLogP of 32.73, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158383508 is sourced from PubChem (CID 158383508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).