CID 155790311

C21H17F4N6Pt-3 — CID 155790311

IUPAC—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(F)nc2F)[CH-]1.[Pt]
InChIInChI=1S/C13H11F2N2.C8H6F2N4.Pt/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-13-4-11-14(5-13)6-2-3-7(9)12-8(6)10;/h4-8H,1-2H3;3-5H,1H3;/q-1;-2;
InChIKeyVOBONUROXYUSSH-UHFFFAOYSA-N
MW624.48 g/mol
LogP4.32
Rot. Bonds3

About CID 155790311

CID 155790311 (PubChem CID 155790311) has the molecular formula C21H17F4N6Pt-3 and a molecular weight of 624.48 g/mol.

Molecular Properties

Compound NameCID 155790311
PubChem CID155790311
Molecular FormulaC21H17F4N6Pt-3
Molecular Weight624.48 g/mol
Exact Mass624.11
IUPAC Name—
SMILESCC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(F)nc2F)[CH-]1.[Pt]
InChIInChI=1S/C13H11F2N2.C8H6F2N4.Pt/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-13-4-11-14(5-13)6-2-3-7(9)12-8(6)10;/h4-8H,1-2H3;3-5H,1H3;/q-1;-2;
InChIKeyVOBONUROXYUSSH-UHFFFAOYSA-N
XLogP4.32
TPSA57.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 155790311?
The IUPAC name of CID 155790311 (CID 155790311) is not available.
What is the SMILES notation for CID 155790311?
The canonical SMILES for CID 155790311 is CC(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CN1C=NN(c2[c-]cc(F)nc2F)[CH-]1.[Pt].
What is the InChIKey of CID 155790311?
The InChIKey is VOBONUROXYUSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N2.C8H6F2N4.Pt/c1-8(2)9-5-6-16-11(7-9)10-3-4-12(14)17-13(10)15;1-13-4-11-14(5-13)6-2-3-7(9)12-8(6)10;/h4-8H,1-2H3;3-5H,1H3;/q-1;-2;.
What are the key properties of CID 155790311?
CID 155790311 has a molecular weight of 624.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155790311 is sourced from PubChem (CID 155790311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).