CID 158588258

C127H86F20Ir4N24 — CID 158588258

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CN(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.Fc1c[c-]c(-c2ncccn2)c(F)n1.Fc1c[c-]c(-c2ncncn2)c(F)n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/4C21H14F3N3.C14H13F2N2.C12H10F2N3.C9H4F2N3.C8H3F2N4.4Ir/c4*22-21(23,24)17-11-13-19(14-12-17)27-15-26(18-9-5-2-6-10-18)20(25-27)16-7-3-1-4-8-16;1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-17(2)8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;10-7-3-2-6(8(11)14-7)9-12-4-1-5-13-9;9-6-2-1-5(7(10)14-6)8-12-3-11-4-13-8;;;;/h4*1-13,15H;5-8H,1-3H3;4-7H,1-2H3;1,3-5H;2-4H;;;;/q4*-2;4*-1;4*+3
InChIKeyYZBKSYWSJZDWKD-UHFFFAOYSA-N
MW3097.08 g/mol
LogP29.68
Rot. Bonds17

About CID 158588258

CID 158588258 (PubChem CID 158588258) has the molecular formula C127H86F20Ir4N24 and a molecular weight of 3097.08 g/mol.

Molecular Properties

Compound NameCID 158588258
PubChem CID158588258
Molecular FormulaC127H86F20Ir4N24
Molecular Weight3097.08 g/mol
Exact Mass3098.57
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CN(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.Fc1c[c-]c(-c2ncccn2)c(F)n1.Fc1c[c-]c(-c2ncncn2)c(F)n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/4C21H14F3N3.C14H13F2N2.C12H10F2N3.C9H4F2N3.C8H3F2N4.4Ir/c4*22-21(23,24)17-11-13-19(14-12-17)27-15-26(18-9-5-2-6-10-18)20(25-27)16-7-3-1-4-8-16;1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-17(2)8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;10-7-3-2-6(8(11)14-7)9-12-4-1-5-13-9;9-6-2-1-5(7(10)14-6)8-12-3-11-4-13-8;;;;/h4*1-13,15H;5-8H,1-3H3;4-7H,1-2H3;1,3-5H;2-4H;;;;/q4*-2;4*-1;4*+3
InChIKeyYZBKSYWSJZDWKD-UHFFFAOYSA-N
XLogP29.68
TPSA220.39 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003097.08
LogP ≤ 529.68
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158588258?
The IUPAC name of CID 158588258 (CID 158588258) is not available.
What is the SMILES notation for CID 158588258?
The canonical SMILES for CID 158588258 is CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CN(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.FC(F)(F)c1c[c-]c(N2[CH-]N(c3ccccc3)C(c3ccccc3)=N2)cc1.Fc1c[c-]c(-c2ncccn2)c(F)n1.Fc1c[c-]c(-c2ncncn2)c(F)n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158588258?
The InChIKey is YZBKSYWSJZDWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H14F3N3.C14H13F2N2.C12H10F2N3.C9H4F2N3.C8H3F2N4.4Ir/c4*22-21(23,24)17-11-13-19(14-12-17)27-15-26(18-9-5-2-6-10-18)20(25-27)16-7-3-1-4-8-16;1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-17(2)8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;10-7-3-2-6(8(11)14-7)9-12-4-1-5-13-9;9-6-2-1-5(7(10)14-6)8-12-3-11-4-13-8;;;;/h4*1-13,15H;5-8H,1-3H3;4-7H,1-2H3;1,3-5H;2-4H;;;;/q4*-2;4*-1;4*+3.
What are the key properties of CID 158588258?
CID 158588258 has a molecular weight of 3097.08 g/mol, XLogP of 29.68, 17 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158588258 is sourced from PubChem (CID 158588258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).