CID 158711575

C108H109F3Ir2N4O7S-4 — CID 158711575

IUPAC—
SMILESC.CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cc(-c2cccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)ncc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)cc1C([2H])([2H])[2H].[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir]
InChIInChI=1S/C31H21NO.C31H20NO.2C21H28N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-18-14-29(32-17-19(18)2)25-13-7-12-24-28-15-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)27(26)16-30(28)33-31(24)25;2*1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;2-1(3,4)8(5,6)7;2*1-2;;;/h3-17H,1-2H3;3-12,14-17H,1-2H3;2*7-10,12,15H,13-14H2,1-6H3;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/p-1/i1D3;1D3,2D3;2*13D2,14D2;;;;;;
InChIKeyREVQQSRMNJCMFF-JPKHJAAPSA-M
MW2065.68 g/mol
LogP28.60
Rot. Bonds11

About CID 158711575

CID 158711575 (PubChem CID 158711575) has the molecular formula C108H109F3Ir2N4O7S-4 and a molecular weight of 2065.68 g/mol.

Molecular Properties

Compound NameCID 158711575
PubChem CID158711575
Molecular FormulaC108H109F3Ir2N4O7S-4
Molecular Weight2065.68 g/mol
Exact Mass2065.83
IUPAC Name—
SMILESC.CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cc(-c2cccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)ncc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)cc1C([2H])([2H])[2H].[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir]
InChIInChI=1S/C31H21NO.C31H20NO.2C21H28N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-18-14-29(32-17-19(18)2)25-13-7-12-24-28-15-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)27(26)16-30(28)33-31(24)25;2*1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;2-1(3,4)8(5,6)7;2*1-2;;;/h3-17H,1-2H3;3-12,14-17H,1-2H3;2*7-10,12,15H,13-14H2,1-6H3;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/p-1/i1D3;1D3,2D3;2*13D2,14D2;;;;;;
InChIKeyREVQQSRMNJCMFF-JPKHJAAPSA-M
XLogP28.60
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002065.68
LogP ≤ 528.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158711575?
The IUPAC name of CID 158711575 (CID 158711575) is not available.
What is the SMILES notation for CID 158711575?
The canonical SMILES for CID 158711575 is C.CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1cc(-c2cccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)ncc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c5ccccc5c5ccccc5c4cc23)cc1C([2H])([2H])[2H].[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir].
What is the InChIKey of CID 158711575?
The InChIKey is REVQQSRMNJCMFF-JPKHJAAPSA-M. The full InChI is InChI=1S/C31H21NO.C31H20NO.2C21H28N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-18-14-29(32-17-19(18)2)25-13-7-12-24-28-15-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)27(26)16-30(28)33-31(24)25;2*1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;2-1(3,4)8(5,6)7;2*1-2;;;/h3-17H,1-2H3;3-12,14-17H,1-2H3;2*7-10,12,15H,13-14H2,1-6H3;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/p-1/i1D3;1D3,2D3;2*13D2,14D2;;;;;;.
What are the key properties of CID 158711575?
CID 158711575 has a molecular weight of 2065.68 g/mol, XLogP of 28.60, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158711575 is sourced from PubChem (CID 158711575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).