CID 161318210

C105H82F2Ir5N6O7-6 — CID 161318210

IUPAC—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H8F2N.4C15H10N.C11H8N.C8H10O3.2C5H8O2.5Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;/h1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-6,8-9H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyUXGCJGGKUIXIFR-UHFFFAOYSA-N
MW2538.93 g/mol
LogP24.71
Rot. Bonds8

About CID 161318210

CID 161318210 (PubChem CID 161318210) has the molecular formula C105H82F2Ir5N6O7-6 and a molecular weight of 2538.93 g/mol.

Molecular Properties

Compound NameCID 161318210
PubChem CID161318210
Molecular FormulaC105H82F2Ir5N6O7-6
Molecular Weight2538.93 g/mol
Exact Mass2541.44
IUPAC Name—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H8F2N.4C15H10N.C11H8N.C8H10O3.2C5H8O2.5Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;/h1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-6,8-9H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyUXGCJGGKUIXIFR-UHFFFAOYSA-N
XLogP24.71
TPSA206.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002538.93
LogP ≤ 524.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161318210?
The IUPAC name of CID 161318210 (CID 161318210) is not available.
What is the SMILES notation for CID 161318210?
The canonical SMILES for CID 161318210 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 161318210?
The InChIKey is UXGCJGGKUIXIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N.4C15H10N.C11H8N.C8H10O3.2C5H8O2.5Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;/h1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-6,8-9H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;.
What are the key properties of CID 161318210?
CID 161318210 has a molecular weight of 2538.93 g/mol, XLogP of 24.71, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161318210 is sourced from PubChem (CID 161318210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).