CID 157368021

C93H69F5Ir4N21O6-5 — CID 157368021

IUPAC—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c[nH]c(-c2[c-]cc(F)nc2F)n1.Cc1c[nH]c(-c2[c-]ccnc2)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].[c-]1ccnc2c1c1nccn1c1ccccc21
InChIInChI=1S/C15H10N3.C14H8N3.2C13H10N2O2.C11H12N2O2.C9H5F3N3.C9H6F2N3.C9H8N3.4Ir/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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-5-4-12-9(13-5)6-2-3-7(10)14-8(6)11;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);4-5H,1-3H3,(H,14,15);1-5H;3-4H,1H3,(H,12,13);2,4-6H,1H3,(H,11,12);;;;/q2*-1;;;;3*-1;;;;
InChIKeyUTGDQTMAXJXDJJ-UHFFFAOYSA-N
MW2440.57 g/mol
LogP18.27
Rot. Bonds6

About CID 157368021

CID 157368021 (PubChem CID 157368021) has the molecular formula C93H69F5Ir4N21O6-5 and a molecular weight of 2440.57 g/mol.

Molecular Properties

Compound NameCID 157368021
PubChem CID157368021
Molecular FormulaC93H69F5Ir4N21O6-5
Molecular Weight2440.57 g/mol
Exact Mass2442.42
IUPAC Name—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c[nH]c(-c2[c-]cc(F)nc2F)n1.Cc1c[nH]c(-c2[c-]ccnc2)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].[c-]1ccnc2c1c1nccn1c1ccccc21
InChIInChI=1S/C15H10N3.C14H8N3.2C13H10N2O2.C11H12N2O2.C9H5F3N3.C9H6F2N3.C9H8N3.4Ir/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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-5-4-12-9(13-5)6-2-3-7(10)14-8(6)11;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);4-5H,1-3H3,(H,14,15);1-5H;3-4H,1H3,(H,12,13);2,4-6H,1H3,(H,11,12);;;;/q2*-1;;;;3*-1;;;;
InChIKeyUTGDQTMAXJXDJJ-UHFFFAOYSA-N
XLogP18.27
TPSA348.76 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002440.57
LogP ≤ 518.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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 157368021?
The IUPAC name of CID 157368021 (CID 157368021) is not available.
What is the SMILES notation for CID 157368021?
The canonical SMILES for CID 157368021 is Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c[nH]c(-c2[c-]cc(F)nc2F)n1.Cc1c[nH]c(-c2[c-]ccnc2)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].[c-]1ccnc2c1c1nccn1c1ccccc21.
What is the InChIKey of CID 157368021?
The InChIKey is UTGDQTMAXJXDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N3.C14H8N3.2C13H10N2O2.C11H12N2O2.C9H5F3N3.C9H6F2N3.C9H8N3.4Ir/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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-5-4-12-9(13-5)6-2-3-7(10)14-8(6)11;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);4-5H,1-3H3,(H,14,15);1-5H;3-4H,1H3,(H,12,13);2,4-6H,1H3,(H,11,12);;;;/q2*-1;;;;3*-1;;;;.
What are the key properties of CID 157368021?
CID 157368021 has a molecular weight of 2440.57 g/mol, XLogP of 18.27, 6 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157368021 is sourced from PubChem (CID 157368021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).