CID 163628998

C157H122F6Ir6N10O6-7 — CID 163628998

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-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]ccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.3C18H13FN.C18H14N.C16H10.C15H10N.C11H8N.C9H5F3N3.3C5H8O2.6Ir/c1-2-8-14(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;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;/h1-8,10-13H;3*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2*1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;/q5*-1;-2;3*-1;;;;;;;;;+3
InChIKeyJSIFVJFCHNYSPP-UHFFFAOYSA-N
MW3512.06 g/mol
LogP38.21
Rot. Bonds8

About CID 163628998

CID 163628998 (PubChem CID 163628998) has the molecular formula C157H122F6Ir6N10O6-7 and a molecular weight of 3512.06 g/mol.

Molecular Properties

Compound NameCID 163628998
PubChem CID163628998
Molecular FormulaC157H122F6Ir6N10O6-7
Molecular Weight3512.06 g/mol
Exact Mass3514.73
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-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]ccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.3C18H13FN.C18H14N.C16H10.C15H10N.C11H8N.C9H5F3N3.3C5H8O2.6Ir/c1-2-8-14(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;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;/h1-8,10-13H;3*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2*1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;/q5*-1;-2;3*-1;;;;;;;;;+3
InChIKeyJSIFVJFCHNYSPP-UHFFFAOYSA-N
XLogP38.21
TPSA242.01 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003512.06
LogP ≤ 538.21
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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bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
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bis(dimethyl(phenyl)phosphanium);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);4-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)-1H-naphthalen-1-ide;3-methyl-2-phenylpyridine;2-(5-methylpyrazol-2-id-3-yl)pyridine;osmium(2+);1-phenyl-2-phenylbenzimidazole;2-phenylpyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
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Frequently Asked Questions

What is the IUPAC name of CID 163628998?
The IUPAC name of CID 163628998 (CID 163628998) is not available.
What is the SMILES notation for CID 163628998?
The canonical SMILES for CID 163628998 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-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]ccc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 163628998?
The InChIKey is JSIFVJFCHNYSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.3C18H13FN.C18H14N.C16H10.C15H10N.C11H8N.C9H5F3N3.3C5H8O2.6Ir/c1-2-8-14(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;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;;;/h1-8,10-13H;3*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;2*1-7,9-11H;1-6,8-9H;1-5H;3*3,6H,1-2H3;;;;;;/q5*-1;-2;3*-1;;;;;;;;;+3.
What are the key properties of CID 163628998?
CID 163628998 has a molecular weight of 3512.06 g/mol, XLogP of 38.21, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163628998 is sourced from PubChem (CID 163628998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).