CID 159539735

C79H61F5Ir3N7O2-5 — CID 159539735

IUPAC—
SMILESCC(=O)C=C(C)O.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].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C18H13FN.C18H14N.C11H8N.C9H5F3N3.C5H8O2.3Ir/c2*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;1-2-6-10(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;1-4(6)3-5(2)7;;;/h2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;/q5*-1;;;;
InChIKeySBAYPKMCJZWCQF-UHFFFAOYSA-N
MW1812.04 g/mol
LogP19.00
Rot. Bonds3

About CID 159539735

CID 159539735 (PubChem CID 159539735) has the molecular formula C79H61F5Ir3N7O2-5 and a molecular weight of 1812.04 g/mol.

Molecular Properties

Compound NameCID 159539735
PubChem CID159539735
Molecular FormulaC79H61F5Ir3N7O2-5
Molecular Weight1812.04 g/mol
Exact Mass1813.37
IUPAC Name—
SMILESCC(=O)C=C(C)O.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].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C18H13FN.C18H14N.C11H8N.C9H5F3N3.C5H8O2.3Ir/c2*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;1-2-6-10(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;1-4(6)3-5(2)7;;;/h2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;/q5*-1;;;;
InChIKeySBAYPKMCJZWCQF-UHFFFAOYSA-N
XLogP19.00
TPSA128.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001812.04
LogP ≤ 519.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159539735?
The IUPAC name of CID 159539735 (CID 159539735) is not available.
What is the SMILES notation for CID 159539735?
The canonical SMILES for CID 159539735 is CC(=O)C=C(C)O.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].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 159539735?
The InChIKey is SBAYPKMCJZWCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13FN.C18H14N.C11H8N.C9H5F3N3.C5H8O2.3Ir/c2*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;1-2-6-10(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;1-4(6)3-5(2)7;;;/h2*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;/q5*-1;;;;.
What are the key properties of CID 159539735?
CID 159539735 has a molecular weight of 1812.04 g/mol, XLogP of 19.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159539735 is sourced from PubChem (CID 159539735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).