CID 160968983

C95H74F8Ir4N23O6-5 — CID 160968983

IUPAC—
SMILESC.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.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)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1n[n-]c(-c2cc3c(cn2)[nH]c2ccccc23)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C15H10N3.C14H7F3N5.2C13H10N2O2.C11H12N2O2.C10H8F2N3.C9H5F3N3.C9H8N3.CH4.4Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;15-14(16,17)13-20-12(21-22-13)10-5-8-7-3-1-2-4-9(7)19-11(8)6-18-10;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)10-5-12-9(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)7-5-14-8(15-7)6-2-1-3-13-4-6;1-7-5-11-9(12-7)8-3-2-4-10-6-8;;;;;/h2-5,7-9H,1H3;1-6,19H;2*2-7H,1H3,(H,16,17);4-5H,1-3H3,(H,14,15);4-5H,1-2H3;1,3-5H,(H,14,15);2,4-6H,1H3,(H,11,12);1H4;;;;/q2*-1;;;;3*-1;;;;;
InChIKeyNEFVXMOJSKGYTB-UHFFFAOYSA-N
MW2554.64 g/mol
LogP19.40
Rot. Bonds7

About CID 160968983

CID 160968983 (PubChem CID 160968983) has the molecular formula C95H74F8Ir4N23O6-5 and a molecular weight of 2554.64 g/mol.

Molecular Properties

Compound NameCID 160968983
PubChem CID160968983
Molecular FormulaC95H74F8Ir4N23O6-5
Molecular Weight2554.64 g/mol
Exact Mass2556.46
IUPAC Name—
SMILESC.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.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)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1n[n-]c(-c2cc3c(cn2)[nH]c2ccccc23)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C15H10N3.C14H7F3N5.2C13H10N2O2.C11H12N2O2.C10H8F2N3.C9H5F3N3.C9H8N3.CH4.4Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;15-14(16,17)13-20-12(21-22-13)10-5-8-7-3-1-2-4-9(7)19-11(8)6-18-10;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)10-5-12-9(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)7-5-14-8(15-7)6-2-1-3-13-4-6;1-7-5-11-9(12-7)8-3-2-4-10-6-8;;;;;/h2-5,7-9H,1H3;1-6,19H;2*2-7H,1H3,(H,16,17);4-5H,1-3H3,(H,14,15);4-5H,1-2H3;1,3-5H,(H,14,15);2,4-6H,1H3,(H,11,12);1H4;;;;/q2*-1;;;;3*-1;;;;;
InChIKeyNEFVXMOJSKGYTB-UHFFFAOYSA-N
XLogP19.40
TPSA377.96 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002554.64
LogP ≤ 519.40
H-Bond Donors ≤ 56
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 160968983?
The IUPAC name of CID 160968983 (CID 160968983) is not available.
What is the SMILES notation for CID 160968983?
The canonical SMILES for CID 160968983 is C.Cc1c(C)n(C)c2cnc(C(=O)O)cc12.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)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1n[n-]c(-c2cc3c(cn2)[nH]c2ccccc23)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 160968983?
The InChIKey is NEFVXMOJSKGYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N3.C14H7F3N5.2C13H10N2O2.C11H12N2O2.C10H8F2N3.C9H5F3N3.C9H8N3.CH4.4Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;15-14(16,17)13-20-12(21-22-13)10-5-8-7-3-1-2-4-9(7)19-11(8)6-18-10;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)10-5-12-9(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)7-5-14-8(15-7)6-2-1-3-13-4-6;1-7-5-11-9(12-7)8-3-2-4-10-6-8;;;;;/h2-5,7-9H,1H3;1-6,19H;2*2-7H,1H3,(H,16,17);4-5H,1-3H3,(H,14,15);4-5H,1-2H3;1,3-5H,(H,14,15);2,4-6H,1H3,(H,11,12);1H4;;;;/q2*-1;;;;3*-1;;;;;.
What are the key properties of CID 160968983?
CID 160968983 has a molecular weight of 2554.64 g/mol, XLogP of 19.40, 7 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160968983 is sourced from PubChem (CID 160968983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).