CID 163993864

C31H20BBr5F9N4O2- — CID 163993864

IUPAC—
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1.FC(F)(F)c1cnc(-c2ccc(Br)cc2)[nH]1.O=C(C(Br)Br)C(F)(F)F.O=Cc1ccc(Br)cc1.[B-]
InChIInChI=1S/C11H8BrF3N2.C10H6BrF3N2.C7H5BrO.C3HBr2F3O.B/c1-17-6-9(11(13,14)15)16-10(17)7-2-4-8(12)5-3-7;11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14;8-7-3-1-6(5-9)2-4-7;4-2(5)1(9)3(6,7)8;/h2-6H,1H3;1-5H,(H,15,16);1-5H;2H;/q;;;;-1
InChIKeyIWKCBVAFKSVOBK-UHFFFAOYSA-N
MW1061.84 g/mol
LogP11.84
Rot. Bonds4

About CID 163993864

CID 163993864 (PubChem CID 163993864) has the molecular formula C31H20BBr5F9N4O2- and a molecular weight of 1061.84 g/mol.

Molecular Properties

Compound NameCID 163993864
PubChem CID163993864
Molecular FormulaC31H20BBr5F9N4O2-
Molecular Weight1061.84 g/mol
Exact Mass1056.75
IUPAC Name—
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1.FC(F)(F)c1cnc(-c2ccc(Br)cc2)[nH]1.O=C(C(Br)Br)C(F)(F)F.O=Cc1ccc(Br)cc1.[B-]
InChIInChI=1S/C11H8BrF3N2.C10H6BrF3N2.C7H5BrO.C3HBr2F3O.B/c1-17-6-9(11(13,14)15)16-10(17)7-2-4-8(12)5-3-7;11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14;8-7-3-1-6(5-9)2-4-7;4-2(5)1(9)3(6,7)8;/h2-6H,1H3;1-5H,(H,15,16);1-5H;2H;/q;;;;-1
InChIKeyIWKCBVAFKSVOBK-UHFFFAOYSA-N
XLogP11.84
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.84
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_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 163993864?
The IUPAC name of CID 163993864 (CID 163993864) is not available.
What is the SMILES notation for CID 163993864?
The canonical SMILES for CID 163993864 is Cn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1.FC(F)(F)c1cnc(-c2ccc(Br)cc2)[nH]1.O=C(C(Br)Br)C(F)(F)F.O=Cc1ccc(Br)cc1.[B-].
What is the InChIKey of CID 163993864?
The InChIKey is IWKCBVAFKSVOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2.C10H6BrF3N2.C7H5BrO.C3HBr2F3O.B/c1-17-6-9(11(13,14)15)16-10(17)7-2-4-8(12)5-3-7;11-7-3-1-6(2-4-7)9-15-5-8(16-9)10(12,13)14;8-7-3-1-6(5-9)2-4-7;4-2(5)1(9)3(6,7)8;/h2-6H,1H3;1-5H,(H,15,16);1-5H;2H;/q;;;;-1.
What are the key properties of CID 163993864?
CID 163993864 has a molecular weight of 1061.84 g/mol, XLogP of 11.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163993864 is sourced from PubChem (CID 163993864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).