CID 162152458

C67H61BF3N12O6S3 — CID 162152458

IUPAC—
SMILESC.CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B]
InChIInChI=1S/3C22H19FN4O2S.CH4.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;;/h3*4-12H,3H2,1-2H3,(H2,24,26);1H4;/t2*22-;;;/m10.../s1
InChIKeyNHLYIMUJDBYYPK-NCGCMBNESA-N
MW1294.31 g/mol
LogP10.97
Rot. Bonds15

About CID 162152458

CID 162152458 (PubChem CID 162152458) has the molecular formula C67H61BF3N12O6S3 and a molecular weight of 1294.31 g/mol.

Molecular Properties

Compound NameCID 162152458
PubChem CID162152458
Molecular FormulaC67H61BF3N12O6S3
Molecular Weight1294.31 g/mol
Exact Mass1293.40
IUPAC Name—
SMILESC.CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B]
InChIInChI=1S/3C22H19FN4O2S.CH4.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;;/h3*4-12H,3H2,1-2H3,(H2,24,26);1H4;/t2*22-;;;/m10.../s1
InChIKeyNHLYIMUJDBYYPK-NCGCMBNESA-N
XLogP10.97
TPSA265.95 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.31
LogP ≤ 510.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162152458?
The IUPAC name of CID 162152458 (CID 162152458) is not available.
What is the SMILES notation for CID 162152458?
The canonical SMILES for CID 162152458 is C.CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.CCC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1.[B].
What is the InChIKey of CID 162152458?
The InChIKey is NHLYIMUJDBYYPK-NCGCMBNESA-N. The full InChI is InChI=1S/3C22H19FN4O2S.CH4.B/c3*1-3-17(28)18-11-15(12-30-18)22(20(29)27(2)21(24)26-22)14-7-4-6-13(10-14)16-8-5-9-25-19(16)23;;/h3*4-12H,3H2,1-2H3,(H2,24,26);1H4;/t2*22-;;;/m10.../s1.
What are the key properties of CID 162152458?
CID 162152458 has a molecular weight of 1294.31 g/mol, XLogP of 10.97, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162152458 is sourced from PubChem (CID 162152458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).