CID 161130687

C103H74F8Ir4N20O8-4 — CID 161130687

IUPAC—
SMILESCc1c[c-]c(-n2nc(C(F)(F)F)cc2C)cn1.Cc1cc(C(F)(F)F)nn1-c1[c-]ccnc1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C15H9FN3.4C13H10N2O2.C11H9F3N3.C10H7F3N3.4Ir/c2*1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-7-3-4-9(6-15-7)17-8(2)5-10(16-17)11(12,13)14;1-7-5-9(10(11,12)13)15-16(7)8-3-2-4-14-6-8;;;;/h2*2-5,7-8H,1H3;4*2-7H,1H3,(H,16,17);3,5-6H,1-2H3;2,4-6H,1H3;;;;/q2*-1;;;;;2*-1;;;;
InChIKeyHYAHPPPEDCAZAT-UHFFFAOYSA-N
MW2640.71 g/mol
LogP21.35
Rot. Bonds6

About CID 161130687

CID 161130687 (PubChem CID 161130687) has the molecular formula C103H74F8Ir4N20O8-4 and a molecular weight of 2640.71 g/mol.

Molecular Properties

Compound NameCID 161130687
PubChem CID161130687
Molecular FormulaC103H74F8Ir4N20O8-4
Molecular Weight2640.71 g/mol
Exact Mass2642.44
IUPAC Name—
SMILESCc1c[c-]c(-n2nc(C(F)(F)F)cc2C)cn1.Cc1cc(C(F)(F)F)nn1-c1[c-]ccnc1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C15H9FN3.4C13H10N2O2.C11H9F3N3.C10H7F3N3.4Ir/c2*1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-7-3-4-9(6-15-7)17-8(2)5-10(16-17)11(12,13)14;1-7-5-9(10(11,12)13)15-16(7)8-3-2-4-14-6-8;;;;/h2*2-5,7-8H,1H3;4*2-7H,1H3,(H,16,17);3,5-6H,1-2H3;2,4-6H,1H3;;;;/q2*-1;;;;;2*-1;;;;
InChIKeyHYAHPPPEDCAZAT-UHFFFAOYSA-N
XLogP21.35
TPSA342.28 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002640.71
LogP ≤ 521.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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 161130687?
The IUPAC name of CID 161130687 (CID 161130687) is not available.
What is the SMILES notation for CID 161130687?
The canonical SMILES for CID 161130687 is Cc1c[c-]c(-n2nc(C(F)(F)F)cc2C)cn1.Cc1cc(C(F)(F)F)nn1-c1[c-]ccnc1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 161130687?
The InChIKey is HYAHPPPEDCAZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9FN3.4C13H10N2O2.C11H9F3N3.C10H7F3N3.4Ir/c2*1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-7-3-4-9(6-15-7)17-8(2)5-10(16-17)11(12,13)14;1-7-5-9(10(11,12)13)15-16(7)8-3-2-4-14-6-8;;;;/h2*2-5,7-8H,1H3;4*2-7H,1H3,(H,16,17);3,5-6H,1-2H3;2,4-6H,1H3;;;;/q2*-1;;;;;2*-1;;;;.
What are the key properties of CID 161130687?
CID 161130687 has a molecular weight of 2640.71 g/mol, XLogP of 21.35, 6 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161130687 is sourced from PubChem (CID 161130687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).