CID 157399279

C63H42F26Ir5N7O-5 — CID 157399279

IUPAC—
SMILESCC(=O)c1cnc(C2=[C-]C(F)(F)C(F)=C(F)C2(F)F)cc1C.Cc1ccnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)N2C)c1.Cc1cnc(C2=[C-]C(F)=C(F)C(F)(F)C2(F)F)cc1N(C)C.FC1(F)C2(F)[C-]=C(c3ccccn3)C1(F)C2(F)F.FC12[C-]=C(c3ccccn3)C(F)(CC1)C2.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H11F6N2.C14H8F6NO.C12H9F6N2.C12H10F2N.C11H4F6N.5Ir/c1-7-6-21-10(5-11(7)22(2)3)8-4-9(15)12(16)14(19,20)13(8,17)18;1-6-3-10(21-5-8(6)7(2)22)9-4-13(17,18)11(15)12(16)14(9,19)20;1-7-3-4-19-8(5-7)9-6-10(13,14)11(15,16)12(17,18)20(9)2;13-11-4-5-12(14,8-11)9(7-11)10-3-1-2-6-15-10;12-8-5-6(7-3-1-2-4-18-7)9(13,10(8,14)15)11(8,16)17;;;;;/h5-6H,1-3H3;3,5H,1-2H3;3-5H,1-2H3;1-3,6H,4-5,8H2;1-4H;;;;;/q5*-1;;;;;
InChIKeyZUKCWUXBGADDHK-UHFFFAOYSA-N
MW2368.11 g/mol
LogP17.49
Rot. Bonds7

About CID 157399279

CID 157399279 (PubChem CID 157399279) has the molecular formula C63H42F26Ir5N7O-5 and a molecular weight of 2368.11 g/mol.

Molecular Properties

Compound NameCID 157399279
PubChem CID157399279
Molecular FormulaC63H42F26Ir5N7O-5
Molecular Weight2368.11 g/mol
Exact Mass2371.12
IUPAC Name—
SMILESCC(=O)c1cnc(C2=[C-]C(F)(F)C(F)=C(F)C2(F)F)cc1C.Cc1ccnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)N2C)c1.Cc1cnc(C2=[C-]C(F)=C(F)C(F)(F)C2(F)F)cc1N(C)C.FC1(F)C2(F)[C-]=C(c3ccccn3)C1(F)C2(F)F.FC12[C-]=C(c3ccccn3)C(F)(CC1)C2.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C14H11F6N2.C14H8F6NO.C12H9F6N2.C12H10F2N.C11H4F6N.5Ir/c1-7-6-21-10(5-11(7)22(2)3)8-4-9(15)12(16)14(19,20)13(8,17)18;1-6-3-10(21-5-8(6)7(2)22)9-4-13(17,18)11(15)12(16)14(9,19)20;1-7-3-4-19-8(5-7)9-6-10(13,14)11(15,16)12(17,18)20(9)2;13-11-4-5-12(14,8-11)9(7-11)10-3-1-2-6-15-10;12-8-5-6(7-3-1-2-4-18-7)9(13,10(8,14)15)11(8,16)17;;;;;/h5-6H,1-3H3;3,5H,1-2H3;3-5H,1-2H3;1-3,6H,4-5,8H2;1-4H;;;;;/q5*-1;;;;;
InChIKeyZUKCWUXBGADDHK-UHFFFAOYSA-N
XLogP17.49
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002368.11
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze CID 157399279 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157399279?
The IUPAC name of CID 157399279 (CID 157399279) is not available.
What is the SMILES notation for CID 157399279?
The canonical SMILES for CID 157399279 is CC(=O)c1cnc(C2=[C-]C(F)(F)C(F)=C(F)C2(F)F)cc1C.Cc1ccnc(C2=[C-]C(F)(F)C(F)(F)C(F)(F)N2C)c1.Cc1cnc(C2=[C-]C(F)=C(F)C(F)(F)C2(F)F)cc1N(C)C.FC1(F)C2(F)[C-]=C(c3ccccn3)C1(F)C2(F)F.FC12[C-]=C(c3ccccn3)C(F)(CC1)C2.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157399279?
The InChIKey is ZUKCWUXBGADDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N2.C14H8F6NO.C12H9F6N2.C12H10F2N.C11H4F6N.5Ir/c1-7-6-21-10(5-11(7)22(2)3)8-4-9(15)12(16)14(19,20)13(8,17)18;1-6-3-10(21-5-8(6)7(2)22)9-4-13(17,18)11(15)12(16)14(9,19)20;1-7-3-4-19-8(5-7)9-6-10(13,14)11(15,16)12(17,18)20(9)2;13-11-4-5-12(14,8-11)9(7-11)10-3-1-2-6-15-10;12-8-5-6(7-3-1-2-4-18-7)9(13,10(8,14)15)11(8,16)17;;;;;/h5-6H,1-3H3;3,5H,1-2H3;3-5H,1-2H3;1-3,6H,4-5,8H2;1-4H;;;;;/q5*-1;;;;;.
What are the key properties of CID 157399279?
CID 157399279 has a molecular weight of 2368.11 g/mol, XLogP of 17.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157399279 is sourced from PubChem (CID 157399279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).