CID 157311917

C124H94F4Ir4N8O8Pt2-6 — CID 157311917

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[c-]1cccc2c1-c1nccc3cccc(c13)C2
InChIInChI=1S/3C18H14N.2C16H8F2N.C16H10N.2C6H5NO2.2C5H8O2.4Ir.2Pt/c3*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h3*3-6,8-11H,1-2H3;2*1-4,6-9H;1-6,8-9H,10H2;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyJUEKHDSQBBAZFO-UHFFFAOYSA-N
MW3059.18 g/mol
LogP28.56
Rot. Bonds4

About CID 157311917

CID 157311917 (PubChem CID 157311917) has the molecular formula C124H94F4Ir4N8O8Pt2-6 and a molecular weight of 3059.18 g/mol.

Molecular Properties

Compound NameCID 157311917
PubChem CID157311917
Molecular FormulaC124H94F4Ir4N8O8Pt2-6
Molecular Weight3059.18 g/mol
Exact Mass3060.50
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[c-]1cccc2c1-c1nccc3cccc(c13)C2
InChIInChI=1S/3C18H14N.2C16H8F2N.C16H10N.2C6H5NO2.2C5H8O2.4Ir.2Pt/c3*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h3*3-6,8-11H,1-2H3;2*1-4,6-9H;1-6,8-9H,10H2;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyJUEKHDSQBBAZFO-UHFFFAOYSA-N
XLogP28.56
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003059.18
LogP ≤ 528.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 157311917?
The IUPAC name of CID 157311917 (CID 157311917) is not available.
What is the SMILES notation for CID 157311917?
The canonical SMILES for CID 157311917 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Pt].[Pt].[c-]1cccc2c1-c1nccc3cccc(c13)C2.
What is the InChIKey of CID 157311917?
The InChIKey is JUEKHDSQBBAZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14N.2C16H8F2N.C16H10N.2C6H5NO2.2C5H8O2.4Ir.2Pt/c3*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-17-16(14)15(11)13;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h3*3-6,8-11H,1-2H3;2*1-4,6-9H;1-6,8-9H,10H2;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.
What are the key properties of CID 157311917?
CID 157311917 has a molecular weight of 3059.18 g/mol, XLogP of 28.56, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157311917 is sourced from PubChem (CID 157311917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).