CID 159928464

C97H99F3Ir2N4O7S-4 — CID 159928464

IUPAC—
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])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.[2H]Cc1cc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)ncc1C([2H])([2H])[2H].[Ir].[Ir]
InChIInChI=1S/C31H26NO.C27H19NO.2C16H18N.C4H10.CHF3O3S.2CH4O.2Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-16-14-24(28-15-17(16)2)23-9-5-8-21-22-13-12-19-11-10-18-6-3-4-7-20(18)25(19)27(22)29-26(21)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;;/h5-10,12-16,18H,17H2,1-4H3;3-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q-1;;2*-1;;;;;;/p-1/i1D3,17D2;1D,2D3;2*11D2;4D;;;;;
InChIKeyBREZITVFHIXXBQ-RVXOCWIZSA-M
MW1920.46 g/mol
LogP25.42
Rot. Bonds10

About CID 159928464

CID 159928464 (PubChem CID 159928464) has the molecular formula C97H99F3Ir2N4O7S-4 and a molecular weight of 1920.46 g/mol.

Molecular Properties

Compound NameCID 159928464
PubChem CID159928464
Molecular FormulaC97H99F3Ir2N4O7S-4
Molecular Weight1920.46 g/mol
Exact Mass1920.73
IUPAC Name—
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])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.[2H]Cc1cc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)ncc1C([2H])([2H])[2H].[Ir].[Ir]
InChIInChI=1S/C31H26NO.C27H19NO.2C16H18N.C4H10.CHF3O3S.2CH4O.2Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-16-14-24(28-15-17(16)2)23-9-5-8-21-22-13-12-19-11-10-18-6-3-4-7-20(18)25(19)27(22)29-26(21)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;;/h5-10,12-16,18H,17H2,1-4H3;3-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q-1;;2*-1;;;;;;/p-1/i1D3,17D2;1D,2D3;2*11D2;4D;;;;;
InChIKeyBREZITVFHIXXBQ-RVXOCWIZSA-M
XLogP25.42
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.46
LogP ≤ 525.42
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 159928464?
The IUPAC name of CID 159928464 (CID 159928464) is not available.
What is the SMILES notation for CID 159928464?
The canonical SMILES for CID 159928464 is CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])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.[2H]Cc1cc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)ncc1C([2H])([2H])[2H].[Ir].[Ir].
What is the InChIKey of CID 159928464?
The InChIKey is BREZITVFHIXXBQ-RVXOCWIZSA-M. The full InChI is InChI=1S/C31H26NO.C27H19NO.2C16H18N.C4H10.CHF3O3S.2CH4O.2Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-16-14-24(28-15-17(16)2)23-9-5-8-21-22-13-12-19-11-10-18-6-3-4-7-20(18)25(19)27(22)29-26(21)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;;/h5-10,12-16,18H,17H2,1-4H3;3-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;4H,1-3H3;(H,5,6,7);2*2H,1H3;;/q-1;;2*-1;;;;;;/p-1/i1D3,17D2;1D,2D3;2*11D2;4D;;;;;.
What are the key properties of CID 159928464?
CID 159928464 has a molecular weight of 1920.46 g/mol, XLogP of 25.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159928464 is sourced from PubChem (CID 159928464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).