CID 158406538

C65H47F3Ir2N4O5S-3 — CID 158406538

IUPAC—
SMILESO=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1c2oc3ccccc3c2cc2ccc3cccnc3c12.c1cnc2c(c1)ccc1cc3c(cc12)oc1ccccc13
InChIInChI=1S/C19H11NO.C19H10NO.2C12H10N.CHF3O3S.2CH3.2Ir/c2*1-2-6-17-14(5-1)16-10-13-8-7-12-4-3-9-20-19(12)15(13)11-18(16)21-17;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;;;;/h1-11H;1-10H;2*2-5,7-9H,1H3;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1/i;;2*1D3;;;;;
InChIKeyWPCFSUMKZBJGKE-NFTAVMHDSA-M
MW1443.65 g/mol
LogP17.04
Rot. Bonds4

About CID 158406538

CID 158406538 (PubChem CID 158406538) has the molecular formula C65H47F3Ir2N4O5S-3 and a molecular weight of 1443.65 g/mol.

Molecular Properties

Compound NameCID 158406538
PubChem CID158406538
Molecular FormulaC65H47F3Ir2N4O5S-3
Molecular Weight1443.65 g/mol
Exact Mass1444.29
IUPAC Name—
SMILESO=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1c2oc3ccccc3c2cc2ccc3cccnc3c12.c1cnc2c(c1)ccc1cc3c(cc12)oc1ccccc13
InChIInChI=1S/C19H11NO.C19H10NO.2C12H10N.CHF3O3S.2CH3.2Ir/c2*1-2-6-17-14(5-1)16-10-13-8-7-12-4-3-9-20-19(12)15(13)11-18(16)21-17;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;;;;/h1-11H;1-10H;2*2-5,7-9H,1H3;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1/i;;2*1D3;;;;;
InChIKeyWPCFSUMKZBJGKE-NFTAVMHDSA-M
XLogP17.04
TPSA135.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001443.65
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 158406538?
The IUPAC name of CID 158406538 (CID 158406538) is not available.
What is the SMILES notation for CID 158406538?
The canonical SMILES for CID 158406538 is O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1c2oc3ccccc3c2cc2ccc3cccnc3c12.c1cnc2c(c1)ccc1cc3c(cc12)oc1ccccc13.
What is the InChIKey of CID 158406538?
The InChIKey is WPCFSUMKZBJGKE-NFTAVMHDSA-M. The full InChI is InChI=1S/C19H11NO.C19H10NO.2C12H10N.CHF3O3S.2CH3.2Ir/c2*1-2-6-17-14(5-1)16-10-13-8-7-12-4-3-9-20-19(12)15(13)11-18(16)21-17;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;;;;/h1-11H;1-10H;2*2-5,7-9H,1H3;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1/i;;2*1D3;;;;;.
What are the key properties of CID 158406538?
CID 158406538 has a molecular weight of 1443.65 g/mol, XLogP of 17.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158406538 is sourced from PubChem (CID 158406538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).