CID 161016170

C21H20BBr8O2 — CID 161016170

IUPAC—
SMILESCC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1.[B]
InChIInChI=1S/C21H20Br8O2.B/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23;/h3-6,13-14H,7-10H2,1-2H3;
InChIKeyFPGGUANKRMUDLL-UHFFFAOYSA-N
MW954.43 g/mol
LogP9.76
Rot. Bonds10

About CID 161016170

CID 161016170 (PubChem CID 161016170) has the molecular formula C21H20BBr8O2 and a molecular weight of 954.43 g/mol.

Molecular Properties

Compound NameCID 161016170
PubChem CID161016170
Molecular FormulaC21H20BBr8O2
Molecular Weight954.43 g/mol
Exact Mass946.50
IUPAC Name—
SMILESCC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1.[B]
InChIInChI=1S/C21H20Br8O2.B/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23;/h3-6,13-14H,7-10H2,1-2H3;
InChIKeyFPGGUANKRMUDLL-UHFFFAOYSA-N
XLogP9.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.43
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 161016170?
The IUPAC name of CID 161016170 (CID 161016170) is not available.
What is the SMILES notation for CID 161016170?
The canonical SMILES for CID 161016170 is CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1.[B].
What is the InChIKey of CID 161016170?
The InChIKey is FPGGUANKRMUDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br8O2.B/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23;/h3-6,13-14H,7-10H2,1-2H3;.
What are the key properties of CID 161016170?
CID 161016170 has a molecular weight of 954.43 g/mol, XLogP of 9.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161016170 is sourced from PubChem (CID 161016170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).