CID 160669627

C130H88F20N20Pt4-12 — CID 160669627

IUPAC—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-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(-c2ccccn2)c(F)n1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/4C21H14F3N3.C13H11F2N2.C12H9F2N2.C11H7F2N2.C10H5F2N2.4Pt/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;1-8(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;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4*1-13,15H;4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;1-3,5-6H;;;;/q4*-2;4*-1;;;;
InChIKeyQDGBGWPRKJMQIR-UHFFFAOYSA-N
MW3090.55 g/mol
LogP32.13
Rot. Bonds18

About CID 160669627

CID 160669627 (PubChem CID 160669627) has the molecular formula C130H88F20N20Pt4-12 and a molecular weight of 3090.55 g/mol.

Molecular Properties

Compound NameCID 160669627
PubChem CID160669627
Molecular FormulaC130H88F20N20Pt4-12
Molecular Weight3090.55 g/mol
Exact Mass3088.58
IUPAC Name—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-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(-c2ccccn2)c(F)n1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/4C21H14F3N3.C13H11F2N2.C12H9F2N2.C11H7F2N2.C10H5F2N2.4Pt/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;1-8(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;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4*1-13,15H;4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;1-3,5-6H;;;;/q4*-2;4*-1;;;;
InChIKeyQDGBGWPRKJMQIR-UHFFFAOYSA-N
XLogP32.13
TPSA178.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003090.55
LogP ≤ 532.13
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 160669627?
The IUPAC name of CID 160669627 (CID 160669627) is not available.
What is the SMILES notation for CID 160669627?
The canonical SMILES for CID 160669627 is CC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CCc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-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(-c2ccccn2)c(F)n1.[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 160669627?
The InChIKey is QDGBGWPRKJMQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H14F3N3.C13H11F2N2.C12H9F2N2.C11H7F2N2.C10H5F2N2.4Pt/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;1-8(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;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h4*1-13,15H;4-8H,1-2H3;4-7H,2H2,1H3;3-6H,1H3;1-3,5-6H;;;;/q4*-2;4*-1;;;;.
What are the key properties of CID 160669627?
CID 160669627 has a molecular weight of 3090.55 g/mol, XLogP of 32.13, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160669627 is sourced from PubChem (CID 160669627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).