carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate

C68H54F3Ir2N7O7SU2-6 — CID 159283770

IUPACcarbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate
SMILESO.O.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir].[U].[U].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2oc2cccnc23)nc1
InChIInChI=1S/C16H10N2O.C16H9N2O.3C11H8N.CHF3O3S.2CH3.2Ir.2H2O.2U/c2*1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;;;;;/h1-10H;1-4,6-10H;3*1-6,8-9H;(H,5,6,7);2*1H3;;;2*1H2;;/q;4*-1;;2*-1;;;;;;
InChIKeyBISGAFOOKLZXCX-UHFFFAOYSA-N
MW2030.77 g/mol
LogP15.17
Rot. Bonds5

About carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate

carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate (PubChem CID 159283770) has the molecular formula C68H54F3Ir2N7O7SU2-6 and a molecular weight of 2030.77 g/mol. Its IUPAC name is carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate.

Molecular Properties

Compound Namecarbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate
PubChem CID159283770
Molecular FormulaC68H54F3Ir2N7O7SU2-6
Molecular Weight2030.77 g/mol
Exact Mass2031.41
IUPAC Namecarbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate
SMILESO.O.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir].[U].[U].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2oc2cccnc23)nc1
InChIInChI=1S/C16H10N2O.C16H9N2O.3C11H8N.CHF3O3S.2CH3.2Ir.2H2O.2U/c2*1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;;;;;/h1-10H;1-4,6-10H;3*1-6,8-9H;(H,5,6,7);2*1H3;;;2*1H2;;/q;4*-1;;2*-1;;;;;;
InChIKeyBISGAFOOKLZXCX-UHFFFAOYSA-N
XLogP15.17
TPSA233.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.77
LogP ≤ 515.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate?
The IUPAC name of carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate (CID 159283770) is carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate.
What is the SMILES notation for carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate?
The canonical SMILES for carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate is O.O.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir].[U].[U].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2oc2cccnc23)nc1.
What is the InChIKey of carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate?
The InChIKey is BISGAFOOKLZXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O.C16H9N2O.3C11H8N.CHF3O3S.2CH3.2Ir.2H2O.2U/c2*1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;;;;;/h1-10H;1-4,6-10H;3*1-6,8-9H;(H,5,6,7);2*1H3;;;2*1H2;;/q;4*-1;;2*-1;;;;;;.
What are the key properties of carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate?
carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate has a molecular weight of 2030.77 g/mol, XLogP of 15.17, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(iridium);tris(2-phenylpyridine);6-pyridin-2-yl-[1]benzofuro[3,2-b]pyridine;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trifluoromethanesulfonic acid;uranium;dihydrate is sourced from PubChem (CID 159283770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).