CID 158693874

C114H91F5Ir5N26O8-6 — CID 158693874

IUPAC—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1c[nH]c(-c2[c-]ccnc2)n1.Cc1c[nH]c(-c2[c-]ccnc2)n1.Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccnc2c1c1nccn1c1ccccc21
InChIInChI=1S/C15H10N3.C14H8N3.2C13H10N2O2.2C11H12N2O2.C10H8F2N3.C9H5F3N3.2C9H8N3.5Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;1-2-6-12-10(4-1)13-11(5-3-7-15-13)14-16-8-9-17(12)14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;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;2*1-7-5-11-9(12-7)8-3-2-4-10-6-8;;;;;/h2-5,7-9H,1H3;1-4,6-9H;2*2-7H,1H3,(H,16,17);2*4-5H,1-3H3,(H,14,15);4-5H,1-2H3;1-5H;2*2,4-6H,1H3,(H,11,12);;;;;/q2*-1;;;;;4*-1;;;;;
InChIKeyKQGOTFSLVUHFQZ-UHFFFAOYSA-N
MW3009.23 g/mol
LogP21.74
Rot. Bonds8

About CID 158693874

CID 158693874 (PubChem CID 158693874) has the molecular formula C114H91F5Ir5N26O8-6 and a molecular weight of 3009.23 g/mol.

Molecular Properties

Compound NameCID 158693874
PubChem CID158693874
Molecular FormulaC114H91F5Ir5N26O8-6
Molecular Weight3009.23 g/mol
Exact Mass3011.56
IUPAC Name—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1c[nH]c(-c2[c-]ccnc2)n1.Cc1c[nH]c(-c2[c-]ccnc2)n1.Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccnc2c1c1nccn1c1ccccc21
InChIInChI=1S/C15H10N3.C14H8N3.2C13H10N2O2.2C11H12N2O2.C10H8F2N3.C9H5F3N3.2C9H8N3.5Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;1-2-6-12-10(4-1)13-11(5-3-7-15-13)14-16-8-9-17(12)14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;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;2*1-7-5-11-9(12-7)8-3-2-4-10-6-8;;;;;/h2-5,7-9H,1H3;1-4,6-9H;2*2-7H,1H3,(H,16,17);2*4-5H,1-3H3,(H,14,15);4-5H,1-2H3;1-5H;2*2,4-6H,1H3,(H,11,12);;;;;/q2*-1;;;;;4*-1;;;;;
InChIKeyKQGOTFSLVUHFQZ-UHFFFAOYSA-N
XLogP21.74
TPSA434.59 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003009.23
LogP ≤ 521.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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 158693874?
The IUPAC name of CID 158693874 (CID 158693874) is not available.
What is the SMILES notation for CID 158693874?
The canonical SMILES for CID 158693874 is Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.Cc1c[nH]c(-c2[c-]ccnc2)n1.Cc1c[nH]c(-c2[c-]ccnc2)n1.Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccnc2c1c1nccn1c1ccccc21.
What is the InChIKey of CID 158693874?
The InChIKey is KQGOTFSLVUHFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N3.C14H8N3.2C13H10N2O2.2C11H12N2O2.C10H8F2N3.C9H5F3N3.2C9H8N3.5Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;1-2-6-12-10(4-1)13-11(5-3-7-15-13)14-16-8-9-17(12)14;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)10-5-12-9(11(14)15)4-8(6)10;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;2*1-7-5-11-9(12-7)8-3-2-4-10-6-8;;;;;/h2-5,7-9H,1H3;1-4,6-9H;2*2-7H,1H3,(H,16,17);2*4-5H,1-3H3,(H,14,15);4-5H,1-2H3;1-5H;2*2,4-6H,1H3,(H,11,12);;;;;/q2*-1;;;;;4*-1;;;;;.
What are the key properties of CID 158693874?
CID 158693874 has a molecular weight of 3009.23 g/mol, XLogP of 21.74, 8 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158693874 is sourced from PubChem (CID 158693874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).