CID 159114104

C143H113FIr6N8O8-8 — CID 159114104

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)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H16NO2.C19H12N.C18H13FN.4C15H10N.C11H8N.3C5H8O2.6Ir/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;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;3*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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3-5,7-10H,1-2H3;1-8,10-11H;3*1-7,9-11H;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q8*-1;;;;;;;;;
InChIKeyKNIZCRJHUQKZJK-UHFFFAOYSA-N
MW3243.82 g/mol
LogP33.90
Rot. Bonds9

About CID 159114104

CID 159114104 (PubChem CID 159114104) has the molecular formula C143H113FIr6N8O8-8 and a molecular weight of 3243.82 g/mol.

Molecular Properties

Compound NameCID 159114104
PubChem CID159114104
Molecular FormulaC143H113FIr6N8O8-8
Molecular Weight3243.82 g/mol
Exact Mass3246.65
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)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H16NO2.C19H12N.C18H13FN.4C15H10N.C11H8N.3C5H8O2.6Ir/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;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;3*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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3-5,7-10H,1-2H3;1-8,10-11H;3*1-7,9-11H;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q8*-1;;;;;;;;;
InChIKeyKNIZCRJHUQKZJK-UHFFFAOYSA-N
XLogP33.90
TPSA233.48 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003243.82
LogP ≤ 533.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 159114104?
The IUPAC name of CID 159114104 (CID 159114104) is not available.
What is the SMILES notation for CID 159114104?
The canonical SMILES for CID 159114104 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)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 159114104?
The InChIKey is KNIZCRJHUQKZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.C18H13FN.4C15H10N.C11H8N.3C5H8O2.6Ir/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;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;3*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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3-5,7-10H,1-2H3;1-8,10-11H;3*1-7,9-11H;1-6,8-9H;3*3,6H,1-2H3;;;;;;/q8*-1;;;;;;;;;.
What are the key properties of CID 159114104?
CID 159114104 has a molecular weight of 3243.82 g/mol, XLogP of 33.90, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159114104 is sourced from PubChem (CID 159114104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).