CID 158184842

C86H64F20Ir4N20 — CID 158184842

IUPAC—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C13H11F2N2.C12H9F2N2.C11H7F2N2.4C10H8F3N3.C10H5F2N2.4Ir/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-2-8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;4*1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;4*2-4,6-7H,1H3;1-3,5-6H;;;;/q3*-1;4*-2;-1;4*+3
InChIKeyMULBVYCFDXOZEL-UHFFFAOYSA-N
MW2526.43 g/mol
LogP20.15
Rot. Bonds10

About CID 158184842

CID 158184842 (PubChem CID 158184842) has the molecular formula C86H64F20Ir4N20 and a molecular weight of 2526.43 g/mol.

Molecular Properties

Compound NameCID 158184842
PubChem CID158184842
Molecular FormulaC86H64F20Ir4N20
Molecular Weight2526.43 g/mol
Exact Mass2528.38
IUPAC Name—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C13H11F2N2.C12H9F2N2.C11H7F2N2.4C10H8F3N3.C10H5F2N2.4Ir/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-2-8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;4*1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;4*2-4,6-7H,1H3;1-3,5-6H;;;;/q3*-1;4*-2;-1;4*+3
InChIKeyMULBVYCFDXOZEL-UHFFFAOYSA-N
XLogP20.15
TPSA178.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002526.43
LogP ≤ 520.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 158184842?
The IUPAC name of CID 158184842 (CID 158184842) is not available.
What is the SMILES notation for CID 158184842?
The canonical SMILES for CID 158184842 is CC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.CN1C=NN(c2[c-]cc(C(F)(F)F)cc2)[CH-]1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158184842?
The InChIKey is MULBVYCFDXOZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.C12H9F2N2.C11H7F2N2.4C10H8F3N3.C10H5F2N2.4Ir/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-2-8-5-6-15-10(7-8)9-3-4-11(13)16-12(9)14;1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;4*1-15-6-14-16(7-15)9-4-2-8(3-5-9)10(11,12)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;4*2-4,6-7H,1H3;1-3,5-6H;;;;/q3*-1;4*-2;-1;4*+3.
What are the key properties of CID 158184842?
CID 158184842 has a molecular weight of 2526.43 g/mol, XLogP of 20.15, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158184842 is sourced from PubChem (CID 158184842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).