CID 158186016

C97H100F3Ir2N4O7S-3 — CID 158186016

IUPAC—
SMILESCC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2ccc4c5ccccc5ccc4c23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]Cc1cc(-c2[c-]ccc3c2oc2ccc4c5ccccc5ccc4c23)ncc1C([2H])([2H])[2H].[Ir].[Ir]
InChIInChI=1S/C31H27NO.C27H18NO.2C16H18N.C4H10.CHF3O3S.2CH4O.2Ir/c1-19-18-32-27(16-21(19)17-31(2,3)4)25-10-7-11-26-29-24-13-12-20-8-5-6-9-22(20)23(24)14-15-28(29)33-30(25)26;1-16-14-24(28-15-17(16)2)22-8-5-9-23-26-21-11-10-18-6-3-4-7-19(18)20(21)12-13-25(26)29-27(22)23;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;1-4(2)3;2-1(3,4)8(5,6)7;2*1-2;;/h5-16,18H,17H2,1-4H3;3-7,9-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/i1D3,17D2;1D,2D3;11D2;;4D;;;;;
InChIKeyGQCLECUODDDRIG-CJJUSLGJSA-N
MW1919.46 g/mol
LogP25.77
Rot. Bonds10

About CID 158186016

CID 158186016 (PubChem CID 158186016) has the molecular formula C97H100F3Ir2N4O7S-3 and a molecular weight of 1919.46 g/mol.

Molecular Properties

Compound NameCID 158186016
PubChem CID158186016
Molecular FormulaC97H100F3Ir2N4O7S-3
Molecular Weight1919.46 g/mol
Exact Mass1919.73
IUPAC Name—
SMILESCC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2ccc4c5ccccc5ccc4c23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]Cc1cc(-c2[c-]ccc3c2oc2ccc4c5ccccc5ccc4c23)ncc1C([2H])([2H])[2H].[Ir].[Ir]
InChIInChI=1S/C31H27NO.C27H18NO.2C16H18N.C4H10.CHF3O3S.2CH4O.2Ir/c1-19-18-32-27(16-21(19)17-31(2,3)4)25-10-7-11-26-29-24-13-12-20-8-5-6-9-22(20)23(24)14-15-28(29)33-30(25)26;1-16-14-24(28-15-17(16)2)22-8-5-9-23-26-21-11-10-18-6-3-4-7-19(18)20(21)12-13-25(26)29-27(22)23;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;1-4(2)3;2-1(3,4)8(5,6)7;2*1-2;;/h5-16,18H,17H2,1-4H3;3-7,9-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/i1D3,17D2;1D,2D3;11D2;;4D;;;;;
InChIKeyGQCLECUODDDRIG-CJJUSLGJSA-N
XLogP25.77
TPSA172.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001919.46
LogP ≤ 525.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 158186016?
The IUPAC name of CID 158186016 (CID 158186016) is not available.
What is the SMILES notation for CID 158186016?
The canonical SMILES for CID 158186016 is CC(C)(C)Cc1ccc(-c2[c-]cccc2)nc1.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2ccc4c5ccccc5ccc4c23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]Cc1cc(-c2[c-]ccc3c2oc2ccc4c5ccccc5ccc4c23)ncc1C([2H])([2H])[2H].[Ir].[Ir].
What is the InChIKey of CID 158186016?
The InChIKey is GQCLECUODDDRIG-CJJUSLGJSA-N. The full InChI is InChI=1S/C31H27NO.C27H18NO.2C16H18N.C4H10.CHF3O3S.2CH4O.2Ir/c1-19-18-32-27(16-21(19)17-31(2,3)4)25-10-7-11-26-29-24-13-12-20-8-5-6-9-22(20)23(24)14-15-28(29)33-30(25)26;1-16-14-24(28-15-17(16)2)22-8-5-9-23-26-21-11-10-18-6-3-4-7-19(18)20(21)12-13-25(26)29-27(22)23;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;1-4(2)3;2-1(3,4)8(5,6)7;2*1-2;;/h5-16,18H,17H2,1-4H3;3-7,9-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/i1D3,17D2;1D,2D3;11D2;;4D;;;;;.
What are the key properties of CID 158186016?
CID 158186016 has a molecular weight of 1919.46 g/mol, XLogP of 25.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158186016 is sourced from PubChem (CID 158186016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).