CID 161340865

C129H104F6Ir5N8O8-5 — CID 161340865

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H16NO2.C19H12N.3C18H13FN.C11H8N.C10H5F3N2.3C5H8O2.5Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;3*1-4(6)3-5(2)7;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;1-4,6H;3*3,6H,1-2H3;;;;;/q6*-1;-2;;;;;;;;+3
InChIKeyLFHWNNOKEHWQPE-UHFFFAOYSA-N
MW2969.37 g/mol
LogP30.58
Rot. Bonds6

About CID 161340865

CID 161340865 (PubChem CID 161340865) has the molecular formula C129H104F6Ir5N8O8-5 and a molecular weight of 2969.37 g/mol.

Molecular Properties

Compound NameCID 161340865
PubChem CID161340865
Molecular FormulaC129H104F6Ir5N8O8-5
Molecular Weight2969.37 g/mol
Exact Mass2971.61
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H16NO2.C19H12N.3C18H13FN.C11H8N.C10H5F3N2.3C5H8O2.5Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;3*1-4(6)3-5(2)7;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;1-4,6H;3*3,6H,1-2H3;;;;;/q6*-1;-2;;;;;;;;+3
InChIKeyLFHWNNOKEHWQPE-UHFFFAOYSA-N
XLogP30.58
TPSA234.69 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002969.37
LogP ≤ 530.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161340865?
The IUPAC name of CID 161340865 (CID 161340865) is not available.
What is the SMILES notation for CID 161340865?
The canonical SMILES for CID 161340865 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.
What is the InChIKey of CID 161340865?
The InChIKey is LFHWNNOKEHWQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.3C18H13FN.C11H8N.C10H5F3N2.3C5H8O2.5Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;3*1-4(6)3-5(2)7;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;1-4,6H;3*3,6H,1-2H3;;;;;/q6*-1;-2;;;;;;;;+3.
What are the key properties of CID 161340865?
CID 161340865 has a molecular weight of 2969.37 g/mol, XLogP of 30.58, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161340865 is sourced from PubChem (CID 161340865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).