CID 157331122

C55H67F2N17O3S2W6-6 — CID 157331122

IUPAC—
SMILESC.CC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1c[c-]n[c-]c1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2cnccc21.Cn1ccc2[c-]nccc21.Cn1nnc2ccccc21.[W].[W].[W].[W].[W].[W]
InChIInChI=1S/2C8H7N2.C7H7N3.C6H9N3.C6H5N.C4H3N3.C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S.CH4.6W/c2*1-10-5-3-7-6-9-4-2-8(7)10;1-10-7-5-3-2-4-6(7)8-9-10;1-4-7-5(2)9-6(3)8-4;1-6-2-4-7-5-3-6;1-4-6-2-5-3-7-4;2*1-4-5-2-3-6-4;1-3(2,4)5;1-2-3;1-5(2,3)4;;;;;;;/h2,4-6H,1H3;2*2-5H,1H3;1-3H3;2-3H,1H3;1H3;2*2-3H,1H3;1-2H3;1H3;1-2H3;1H4;;;;;;/q2*-1;;;2*-2;;;;;;;;;;;;
InChIKeyKXZOVPNHUHZQNR-UHFFFAOYSA-N
MW2219.43 g/mol
LogP10.19
Rot. Bonds

About CID 157331122

CID 157331122 (PubChem CID 157331122) has the molecular formula C55H67F2N17O3S2W6-6 and a molecular weight of 2219.43 g/mol.

Molecular Properties

Compound NameCID 157331122
PubChem CID157331122
Molecular FormulaC55H67F2N17O3S2W6-6
Molecular Weight2219.43 g/mol
Exact Mass2219.21
IUPAC Name—
SMILESC.CC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1c[c-]n[c-]c1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2cnccc21.Cn1ccc2[c-]nccc21.Cn1nnc2ccccc21.[W].[W].[W].[W].[W].[W]
InChIInChI=1S/2C8H7N2.C7H7N3.C6H9N3.C6H5N.C4H3N3.C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S.CH4.6W/c2*1-10-5-3-7-6-9-4-2-8(7)10;1-10-7-5-3-2-4-6(7)8-9-10;1-4-7-5(2)9-6(3)8-4;1-6-2-4-7-5-3-6;1-4-6-2-5-3-7-4;2*1-4-5-2-3-6-4;1-3(2,4)5;1-2-3;1-5(2,3)4;;;;;;;/h2,4-6H,1H3;2*2-5H,1H3;1-3H3;2-3H,1H3;1H3;2*2-3H,1H3;1-2H3;1H3;1-2H3;1H4;;;;;;/q2*-1;;;2*-2;;;;;;;;;;;;
InChIKeyKXZOVPNHUHZQNR-UHFFFAOYSA-N
XLogP10.19
TPSA253.43 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.43
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157331122?
The IUPAC name of CID 157331122 (CID 157331122) is not available.
What is the SMILES notation for CID 157331122?
The canonical SMILES for CID 157331122 is C.CC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1c[c-]n[c-]c1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2cnccc21.Cn1ccc2[c-]nccc21.Cn1nnc2ccccc21.[W].[W].[W].[W].[W].[W].
What is the InChIKey of CID 157331122?
The InChIKey is KXZOVPNHUHZQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7N2.C7H7N3.C6H9N3.C6H5N.C4H3N3.C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S.CH4.6W/c2*1-10-5-3-7-6-9-4-2-8(7)10;1-10-7-5-3-2-4-6(7)8-9-10;1-4-7-5(2)9-6(3)8-4;1-6-2-4-7-5-3-6;1-4-6-2-5-3-7-4;2*1-4-5-2-3-6-4;1-3(2,4)5;1-2-3;1-5(2,3)4;;;;;;;/h2,4-6H,1H3;2*2-5H,1H3;1-3H3;2-3H,1H3;1H3;2*2-3H,1H3;1-2H3;1H3;1-2H3;1H4;;;;;;/q2*-1;;;2*-2;;;;;;;;;;;;.
What are the key properties of CID 157331122?
CID 157331122 has a molecular weight of 2219.43 g/mol, XLogP of 10.19, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157331122 is sourced from PubChem (CID 157331122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).