CID 160992152

C52H52B4BrCl2N9O3S3 — CID 160992152

IUPAC—
SMILESCC(C)(C)c1ccc(C(=O)Cl)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Cl)nc3s2)cc1.Cc1ccc2nc(N)sc2n1.[B]B([B])[B]
InChIInChI=1S/C17H16BrN3OS.C17H16ClN3OS.C11H13ClO.C7H7N3S.B4/c2*1-17(2,3)11-6-4-10(5-7-11)14(22)21-16-19-12-8-9-13(18)20-15(12)23-16;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-2-3-5-6(9-4)11-7(8)10-5;1-4(2)3/h2*4-9H,1-3H3,(H,19,21,22);4-7H,1-3H3;2-3H,1H3,(H2,8,10);
InChIKeyHZYLNZWUTIBYKU-UHFFFAOYSA-N
MW1141.31 g/mol
LogP13.32
Rot. Bonds5

About CID 160992152

CID 160992152 (PubChem CID 160992152) has the molecular formula C52H52B4BrCl2N9O3S3 and a molecular weight of 1141.31 g/mol.

Molecular Properties

Compound NameCID 160992152
PubChem CID160992152
Molecular FormulaC52H52B4BrCl2N9O3S3
Molecular Weight1141.31 g/mol
Exact Mass1139.23
IUPAC Name—
SMILESCC(C)(C)c1ccc(C(=O)Cl)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Cl)nc3s2)cc1.Cc1ccc2nc(N)sc2n1.[B]B([B])[B]
InChIInChI=1S/C17H16BrN3OS.C17H16ClN3OS.C11H13ClO.C7H7N3S.B4/c2*1-17(2,3)11-6-4-10(5-7-11)14(22)21-16-19-12-8-9-13(18)20-15(12)23-16;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-2-3-5-6(9-4)11-7(8)10-5;1-4(2)3/h2*4-9H,1-3H3,(H,19,21,22);4-7H,1-3H3;2-3H,1H3,(H2,8,10);
InChIKeyHZYLNZWUTIBYKU-UHFFFAOYSA-N
XLogP13.32
TPSA178.63 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.31
LogP ≤ 513.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160992152?
The IUPAC name of CID 160992152 (CID 160992152) is not available.
What is the SMILES notation for CID 160992152?
The canonical SMILES for CID 160992152 is CC(C)(C)c1ccc(C(=O)Cl)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Br)nc3s2)cc1.CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(Cl)nc3s2)cc1.Cc1ccc2nc(N)sc2n1.[B]B([B])[B].
What is the InChIKey of CID 160992152?
The InChIKey is HZYLNZWUTIBYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS.C17H16ClN3OS.C11H13ClO.C7H7N3S.B4/c2*1-17(2,3)11-6-4-10(5-7-11)14(22)21-16-19-12-8-9-13(18)20-15(12)23-16;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-4-2-3-5-6(9-4)11-7(8)10-5;1-4(2)3/h2*4-9H,1-3H3,(H,19,21,22);4-7H,1-3H3;2-3H,1H3,(H2,8,10);.
What are the key properties of CID 160992152?
CID 160992152 has a molecular weight of 1141.31 g/mol, XLogP of 13.32, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160992152 is sourced from PubChem (CID 160992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).