CID 161280549

C74H84F2N21O3S2W7-7 — CID 161280549

IUPAC—
SMILESCC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1c[c-]n[c-]c1.Cc1ccnnc1.Cc1cnccn1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2cnccc21.Cn1ccc2[c-]nccc21.Cn1ccc2ccccc21.Cn1ccc2cnc[c-]c21.[W].[W].[W].[W].[W].[W].[W]
InChIInChI=1S/C9H9N.3C8H7N2.C6H9N3.C6H5N.2C5H6N2.C4H3N3.C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S.7W/c1-10-7-6-8-4-2-3-5-9(8)10;3*1-10-5-3-7-6-9-4-2-8(7)10;1-4-7-5(2)9-6(3)8-4;1-6-2-4-7-5-3-6;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;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;;;;;;;/h2-7H,1H3;3-6H,1H3;2,4-6H,1H3;2-5H,1H3;1-3H3;2-3H,1H3;2*2-4H,1H3;1H3;2*2-3H,1H3;1-2H3;1H3;1-2H3;;;;;;;/q;3*-1;;-2;;;-2;;;;;;;;;;;;
InChIKeyFPLZBDWDYXZHIV-UHFFFAOYSA-N
MW2704.64 g/mol
LogP13.71
Rot. Bonds

About CID 161280549

CID 161280549 (PubChem CID 161280549) has the molecular formula C74H84F2N21O3S2W7-7 and a molecular weight of 2704.64 g/mol.

Molecular Properties

Compound NameCID 161280549
PubChem CID161280549
Molecular FormulaC74H84F2N21O3S2W7-7
Molecular Weight2704.64 g/mol
Exact Mass2704.31
IUPAC Name—
SMILESCC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1c[c-]n[c-]c1.Cc1ccnnc1.Cc1cnccn1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2cnccc21.Cn1ccc2[c-]nccc21.Cn1ccc2ccccc21.Cn1ccc2cnc[c-]c21.[W].[W].[W].[W].[W].[W].[W]
InChIInChI=1S/C9H9N.3C8H7N2.C6H9N3.C6H5N.2C5H6N2.C4H3N3.C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S.7W/c1-10-7-6-8-4-2-3-5-9(8)10;3*1-10-5-3-7-6-9-4-2-8(7)10;1-4-7-5(2)9-6(3)8-4;1-6-2-4-7-5-3-6;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;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;;;;;;;/h2-7H,1H3;3-6H,1H3;2,4-6H,1H3;2-5H,1H3;1-3H3;2-3H,1H3;2*2-4H,1H3;1H3;2*2-3H,1H3;1-2H3;1H3;1-2H3;;;;;;;/q;3*-1;;-2;;;-2;;;;;;;;;;;;
InChIKeyFPLZBDWDYXZHIV-UHFFFAOYSA-N
XLogP13.71
TPSA297.03 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002704.64
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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 161280549?
The IUPAC name of CID 161280549 (CID 161280549) is not available.
What is the SMILES notation for CID 161280549?
The canonical SMILES for CID 161280549 is CC#N.CC(C)(F)F.CS(C)(=O)=O.Cc1c[c-]n[c-]c1.Cc1ccnnc1.Cc1cnccn1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2cnccc21.Cn1ccc2[c-]nccc21.Cn1ccc2ccccc21.Cn1ccc2cnc[c-]c21.[W].[W].[W].[W].[W].[W].[W].
What is the InChIKey of CID 161280549?
The InChIKey is FPLZBDWDYXZHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.3C8H7N2.C6H9N3.C6H5N.2C5H6N2.C4H3N3.C4H5NO.C4H5NS.C3H6F2.C2H3N.C2H6O2S.7W/c1-10-7-6-8-4-2-3-5-9(8)10;3*1-10-5-3-7-6-9-4-2-8(7)10;1-4-7-5(2)9-6(3)8-4;1-6-2-4-7-5-3-6;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;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;;;;;;;/h2-7H,1H3;3-6H,1H3;2,4-6H,1H3;2-5H,1H3;1-3H3;2-3H,1H3;2*2-4H,1H3;1H3;2*2-3H,1H3;1-2H3;1H3;1-2H3;;;;;;;/q;3*-1;;-2;;;-2;;;;;;;;;;;;.
What are the key properties of CID 161280549?
CID 161280549 has a molecular weight of 2704.64 g/mol, XLogP of 13.71, 0 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161280549 is sourced from PubChem (CID 161280549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).