CID 160821671

C104H69F7Ir4N22O4-6 — CID 160821671

IUPAC—
SMILESCc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C15H9FN3.3C15H10N3.2C13H10N2O2.2C9H5F3N3.4Ir/c1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;3*1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;/h2-5,7-8H,1H3;3*2-5,7-9H,1H3;2*2-7H,1H3,(H,16,17);2*1-5H;;;;/q4*-1;;;2*-1;;;;
InChIKeyLLUSYWVHECWWBG-UHFFFAOYSA-N
MW2592.70 g/mol
LogP21.79
Rot. Bonds4

About CID 160821671

CID 160821671 (PubChem CID 160821671) has the molecular formula C104H69F7Ir4N22O4-6 and a molecular weight of 2592.70 g/mol.

Molecular Properties

Compound NameCID 160821671
PubChem CID160821671
Molecular FormulaC104H69F7Ir4N22O4-6
Molecular Weight2592.70 g/mol
Exact Mass2594.43
IUPAC Name—
SMILESCc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C15H9FN3.3C15H10N3.2C13H10N2O2.2C9H5F3N3.4Ir/c1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;3*1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;/h2-5,7-8H,1H3;3*2-5,7-9H,1H3;2*2-7H,1H3,(H,16,17);2*1-5H;;;;/q4*-1;;;2*-1;;;;
InChIKeyLLUSYWVHECWWBG-UHFFFAOYSA-N
XLogP21.79
TPSA310.76 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002592.70
LogP ≤ 521.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 160821671?
The IUPAC name of CID 160821671 (CID 160821671) is not available.
What is the SMILES notation for CID 160821671?
The canonical SMILES for CID 160821671 is Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 160821671?
The InChIKey is LLUSYWVHECWWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN3.3C15H10N3.2C13H10N2O2.2C9H5F3N3.4Ir/c1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;3*1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;/h2-5,7-8H,1H3;3*2-5,7-9H,1H3;2*2-7H,1H3,(H,16,17);2*1-5H;;;;/q4*-1;;;2*-1;;;;.
What are the key properties of CID 160821671?
CID 160821671 has a molecular weight of 2592.70 g/mol, XLogP of 21.79, 4 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160821671 is sourced from PubChem (CID 160821671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).