CID 163853617

C93H67FIr5N5-5 — CID 163853617

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C21H14N.C19H12N.C18H13FN.C18H14N.C17H14N.5Ir/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;;;;;/h1-11,13-15H;1-9,11-13H;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-7,9-11H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyJMHRIKKUVNSIJX-UHFFFAOYSA-N
MW2234.68 g/mol
LogP23.35
Rot. Bonds4

About CID 163853617

CID 163853617 (PubChem CID 163853617) has the molecular formula C93H67FIr5N5-5 and a molecular weight of 2234.68 g/mol.

Molecular Properties

Compound NameCID 163853617
PubChem CID163853617
Molecular FormulaC93H67FIr5N5-5
Molecular Weight2234.68 g/mol
Exact Mass2237.36
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C21H14N.C19H12N.C18H13FN.C18H14N.C17H14N.5Ir/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;;;;;/h1-11,13-15H;1-9,11-13H;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-7,9-11H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyJMHRIKKUVNSIJX-UHFFFAOYSA-N
XLogP23.35
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002234.68
LogP ≤ 523.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163853617?
The IUPAC name of CID 163853617 (CID 163853617) is not available.
What is the SMILES notation for CID 163853617?
The canonical SMILES for CID 163853617 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12.
What is the InChIKey of CID 163853617?
The InChIKey is JMHRIKKUVNSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N.C19H12N.C18H13FN.C18H14N.C17H14N.5Ir/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;;;;;/h1-11,13-15H;1-9,11-13H;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-7,9-11H,1-2H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 163853617?
CID 163853617 has a molecular weight of 2234.68 g/mol, XLogP of 23.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163853617 is sourced from PubChem (CID 163853617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).