CID 170842674

C20H4AlBr4Cl4O5 — CID 170842674

IUPAC—
SMILESO=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Al]
InChIInChI=1S/C20H4Br4Cl4O5.Al/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;/h1-2,29-30H;
InChIKeyQAJDCBZUQINKJI-UHFFFAOYSA-N
MW812.66 g/mol
LogP8.95
Rot. Bonds

About CID 170842674

CID 170842674 (PubChem CID 170842674) has the molecular formula C20H4AlBr4Cl4O5 and a molecular weight of 812.66 g/mol.

Molecular Properties

Compound NameCID 170842674
PubChem CID170842674
Molecular FormulaC20H4AlBr4Cl4O5
Molecular Weight812.66 g/mol
Exact Mass806.54
IUPAC Name—
SMILESO=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Al]
InChIInChI=1S/C20H4Br4Cl4O5.Al/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;/h1-2,29-30H;
InChIKeyQAJDCBZUQINKJI-UHFFFAOYSA-N
XLogP8.95
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.66
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170842674?
The IUPAC name of CID 170842674 (CID 170842674) is not available.
What is the SMILES notation for CID 170842674?
The canonical SMILES for CID 170842674 is O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Al].
What is the InChIKey of CID 170842674?
The InChIKey is QAJDCBZUQINKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4Br4Cl4O5.Al/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;/h1-2,29-30H;.
What are the key properties of CID 170842674?
CID 170842674 has a molecular weight of 812.66 g/mol, XLogP of 8.95, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842674 is sourced from PubChem (CID 170842674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).