CID 158922710

C89H69F5Ir2N17Na6O17-3 — CID 158922710

IUPAC—
SMILESCc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=CO[O-].O=CO[O-].O=CO[O-].[H-].[H-].[H-].[Ir].[Ir].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H10N3.4C13H10N2O2.C10H8F2N3.C9H5F3N3.3CH2O3.2Ir.6Na.3H/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*2-1-4-3;;;;;;;;;;;/h2-5,7-9H,1H3;4*2-7H,1H3,(H,16,17);4-5H,1-2H3;1-5H;3*1,3H;;;;;;;;;;;/q-1;;;;;2*-1;;;;;;6*+1;3*-1/p-3
InChIKeyNWIHTDWKDAMKRW-UHFFFAOYSA-K
MW2266.00 g/mol
LogP-5.51
Rot. Bonds9

About CID 158922710

CID 158922710 (PubChem CID 158922710) has the molecular formula C89H69F5Ir2N17Na6O17-3 and a molecular weight of 2266.00 g/mol.

Molecular Properties

Compound NameCID 158922710
PubChem CID158922710
Molecular FormulaC89H69F5Ir2N17Na6O17-3
Molecular Weight2266.00 g/mol
Exact Mass2266.36
IUPAC Name—
SMILESCc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=CO[O-].O=CO[O-].O=CO[O-].[H-].[H-].[H-].[Ir].[Ir].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H10N3.4C13H10N2O2.C10H8F2N3.C9H5F3N3.3CH2O3.2Ir.6Na.3H/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*2-1-4-3;;;;;;;;;;;/h2-5,7-9H,1H3;4*2-7H,1H3,(H,16,17);4-5H,1-2H3;1-5H;3*1,3H;;;;;;;;;;;/q-1;;;;;2*-1;;;;;;6*+1;3*-1/p-3
InChIKeyNWIHTDWKDAMKRW-UHFFFAOYSA-K
XLogP-5.51
TPSA469.34 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds9
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002266.00
LogP ≤ 5-5.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 158922710 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158922710?
The IUPAC name of CID 158922710 (CID 158922710) is not available.
What is the SMILES notation for CID 158922710?
The canonical SMILES for CID 158922710 is Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=CO[O-].O=CO[O-].O=CO[O-].[H-].[H-].[H-].[Ir].[Ir].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of CID 158922710?
The InChIKey is NWIHTDWKDAMKRW-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H10N3.4C13H10N2O2.C10H8F2N3.C9H5F3N3.3CH2O3.2Ir.6Na.3H/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*2-1-4-3;;;;;;;;;;;/h2-5,7-9H,1H3;4*2-7H,1H3,(H,16,17);4-5H,1-2H3;1-5H;3*1,3H;;;;;;;;;;;/q-1;;;;;2*-1;;;;;;6*+1;3*-1/p-3.
What are the key properties of CID 158922710?
CID 158922710 has a molecular weight of 2266.00 g/mol, XLogP of -5.51, 9 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158922710 is sourced from PubChem (CID 158922710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).