CID 158299955

C95H68F9Ir3N23Na4O10-6 — CID 158299955

IUPAC—
SMILESCc1c[nH]c(-c2[c-]ccnc2)n1.Cc1cn(-c2ccccc2)c(-c2[c-]ccnc2)n1.Cc1cn2c3ccccc3c3nc(C#N)c[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.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=CO[O-].O=CO[O-].[H-].[H-].[Ir].[Ir].[Ir].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H9N4.C15H12N3.2C13H10N2O2.3C9H5F3N3.C9H8N3.2CH2O3.3Ir.4Na.2H/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;1-12-11-18(14-7-3-2-4-8-14)15(17-12)13-6-5-9-16-10-13;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-5-11-9(12-7)8-3-2-4-10-6-8;2*2-1-4-3;;;;;;;;;/h2-6,9H,1H3;2-5,7-11H,1H3;2*2-7H,1H3,(H,16,17);3*1-5H;2,4-6H,1H3,(H,11,12);2*1,3H;;;;;;;;;/q2*-1;;;4*-1;;;;;;4*+1;2*-1/p-2
InChIKeyMUUCJBBFDHGZCW-UHFFFAOYSA-L
MW2531.33 g/mol
LogP3.95
Rot. Bonds10

About CID 158299955

CID 158299955 (PubChem CID 158299955) has the molecular formula C95H68F9Ir3N23Na4O10-6 and a molecular weight of 2531.33 g/mol.

Molecular Properties

Compound NameCID 158299955
PubChem CID158299955
Molecular FormulaC95H68F9Ir3N23Na4O10-6
Molecular Weight2531.33 g/mol
Exact Mass2532.39
IUPAC Name—
SMILESCc1c[nH]c(-c2[c-]ccnc2)n1.Cc1cn(-c2ccccc2)c(-c2[c-]ccnc2)n1.Cc1cn2c3ccccc3c3nc(C#N)c[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.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=CO[O-].O=CO[O-].[H-].[H-].[Ir].[Ir].[Ir].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H9N4.C15H12N3.2C13H10N2O2.3C9H5F3N3.C9H8N3.2CH2O3.3Ir.4Na.2H/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;1-12-11-18(14-7-3-2-4-8-14)15(17-12)13-6-5-9-16-10-13;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-5-11-9(12-7)8-3-2-4-10-6-8;2*2-1-4-3;;;;;;;;;/h2-6,9H,1H3;2-5,7-11H,1H3;2*2-7H,1H3,(H,16,17);3*1-5H;2,4-6H,1H3,(H,11,12);2*1,3H;;;;;;;;;/q2*-1;;;4*-1;;;;;;4*+1;2*-1/p-2
InChIKeyMUUCJBBFDHGZCW-UHFFFAOYSA-L
XLogP3.95
TPSA454.86 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds10
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002531.33
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158299955?
The IUPAC name of CID 158299955 (CID 158299955) is not available.
What is the SMILES notation for CID 158299955?
The canonical SMILES for CID 158299955 is Cc1c[nH]c(-c2[c-]ccnc2)n1.Cc1cn(-c2ccccc2)c(-c2[c-]ccnc2)n1.Cc1cn2c3ccccc3c3nc(C#N)c[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.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=CO[O-].O=CO[O-].[H-].[H-].[Ir].[Ir].[Ir].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of CID 158299955?
The InChIKey is MUUCJBBFDHGZCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H9N4.C15H12N3.2C13H10N2O2.3C9H5F3N3.C9H8N3.2CH2O3.3Ir.4Na.2H/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;1-12-11-18(14-7-3-2-4-8-14)15(17-12)13-6-5-9-16-10-13;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-5-11-9(12-7)8-3-2-4-10-6-8;2*2-1-4-3;;;;;;;;;/h2-6,9H,1H3;2-5,7-11H,1H3;2*2-7H,1H3,(H,16,17);3*1-5H;2,4-6H,1H3,(H,11,12);2*1,3H;;;;;;;;;/q2*-1;;;4*-1;;;;;;4*+1;2*-1/p-2.
What are the key properties of CID 158299955?
CID 158299955 has a molecular weight of 2531.33 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158299955 is sourced from PubChem (CID 158299955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).