CID 159478249

C51H43F11Ir4N17Rh-5 — CID 159478249

IUPAC—
SMILESCCc1cccc(-n2[c-]cc(C(F)(F)F)c2C(F)(F)F)n1.CCc1cccc(-n2[c-]cnn2)n1.CCc1cccc(-n2[c-]nc(C)n2)n1.Cc1c[c-]n(-c2cccc(CF)n2)n1.FCc1cncc(-n2[c-]cc(C(F)(F)F)n2)n1.[Ir].[Ir].[Ir].[Ir].[Rh]
InChIInChI=1S/C13H9F6N2.C10H9FN3.C10H11N4.C9H5F4N4.C9H9N4.4Ir.Rh/c1-2-8-4-3-5-10(20-8)21-7-6-9(12(14,15)16)11(21)13(17,18)19;1-8-5-6-14(13-8)10-4-2-3-9(7-11)12-10;1-3-9-5-4-6-10(12-9)14-7-11-8(2)13-14;10-3-6-4-14-5-8(15-6)17-2-1-7(16-17)9(11,12)13;1-2-8-4-3-5-9(11-8)13-7-6-10-12-13;;;;;/h3-6H,2H2,1H3;2-5H,7H2,1H3;4-6H,3H2,1-2H3;1,4-5H,3H2;3-6H,2H2,1H3;;;;;/q5*-1;;;;;
InChIKeyVIXBOIAHZDWEGP-UHFFFAOYSA-N
MW1974.78 g/mol
LogP10.41
Rot. Bonds10

About CID 159478249

CID 159478249 (PubChem CID 159478249) has the molecular formula C51H43F11Ir4N17Rh-5 and a molecular weight of 1974.78 g/mol.

Molecular Properties

Compound NameCID 159478249
PubChem CID159478249
Molecular FormulaC51H43F11Ir4N17Rh-5
Molecular Weight1974.78 g/mol
Exact Mass1977.13
IUPAC Name—
SMILESCCc1cccc(-n2[c-]cc(C(F)(F)F)c2C(F)(F)F)n1.CCc1cccc(-n2[c-]cnn2)n1.CCc1cccc(-n2[c-]nc(C)n2)n1.Cc1c[c-]n(-c2cccc(CF)n2)n1.FCc1cncc(-n2[c-]cc(C(F)(F)F)n2)n1.[Ir].[Ir].[Ir].[Ir].[Rh]
InChIInChI=1S/C13H9F6N2.C10H9FN3.C10H11N4.C9H5F4N4.C9H9N4.4Ir.Rh/c1-2-8-4-3-5-10(20-8)21-7-6-9(12(14,15)16)11(21)13(17,18)19;1-8-5-6-14(13-8)10-4-2-3-9(7-11)12-10;1-3-9-5-4-6-10(12-9)14-7-11-8(2)13-14;10-3-6-4-14-5-8(15-6)17-2-1-7(16-17)9(11,12)13;1-2-8-4-3-5-9(11-8)13-7-6-10-12-13;;;;;/h3-6H,2H2,1H3;2-5H,7H2,1H3;4-6H,3H2,1-2H3;1,4-5H,3H2;3-6H,2H2,1H3;;;;;/q5*-1;;;;;
InChIKeyVIXBOIAHZDWEGP-UHFFFAOYSA-N
XLogP10.41
TPSA179.33 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.78
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159478249?
The IUPAC name of CID 159478249 (CID 159478249) is not available.
What is the SMILES notation for CID 159478249?
The canonical SMILES for CID 159478249 is CCc1cccc(-n2[c-]cc(C(F)(F)F)c2C(F)(F)F)n1.CCc1cccc(-n2[c-]cnn2)n1.CCc1cccc(-n2[c-]nc(C)n2)n1.Cc1c[c-]n(-c2cccc(CF)n2)n1.FCc1cncc(-n2[c-]cc(C(F)(F)F)n2)n1.[Ir].[Ir].[Ir].[Ir].[Rh].
What is the InChIKey of CID 159478249?
The InChIKey is VIXBOIAHZDWEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N2.C10H9FN3.C10H11N4.C9H5F4N4.C9H9N4.4Ir.Rh/c1-2-8-4-3-5-10(20-8)21-7-6-9(12(14,15)16)11(21)13(17,18)19;1-8-5-6-14(13-8)10-4-2-3-9(7-11)12-10;1-3-9-5-4-6-10(12-9)14-7-11-8(2)13-14;10-3-6-4-14-5-8(15-6)17-2-1-7(16-17)9(11,12)13;1-2-8-4-3-5-9(11-8)13-7-6-10-12-13;;;;;/h3-6H,2H2,1H3;2-5H,7H2,1H3;4-6H,3H2,1-2H3;1,4-5H,3H2;3-6H,2H2,1H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 159478249?
CID 159478249 has a molecular weight of 1974.78 g/mol, XLogP of 10.41, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159478249 is sourced from PubChem (CID 159478249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).