CID 159908270

C53H63BBr2Cl2F3N8O8 — CID 159908270

IUPAC—
SMILESCCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCO.CC[B]F.ClCCl.FF
InChIInChI=1S/C24H25BrN4O4.C24H25BrN4O3.C2H5BF.C2H6O.CH2Cl2.F2/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17;1-2-3-4;1-2-3;2-1-3;1-2/h5-6,8-13,19,30H,4,7,14H2,1-3H3;6-7,9-14H,4-5,8,15H2,1-3H3;2H2,1H3;3H,2H2,1H3;1H2;
InChIKeyAZOQZULXCJJELO-UHFFFAOYSA-N
MW1238.65 g/mol
LogP11.52
Rot. Bonds15

About CID 159908270

CID 159908270 (PubChem CID 159908270) has the molecular formula C53H63BBr2Cl2F3N8O8 and a molecular weight of 1238.65 g/mol.

Molecular Properties

Compound NameCID 159908270
PubChem CID159908270
Molecular FormulaC53H63BBr2Cl2F3N8O8
Molecular Weight1238.65 g/mol
Exact Mass1235.26
IUPAC Name—
SMILESCCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCO.CC[B]F.ClCCl.FF
InChIInChI=1S/C24H25BrN4O4.C24H25BrN4O3.C2H5BF.C2H6O.CH2Cl2.F2/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17;1-2-3-4;1-2-3;2-1-3;1-2/h5-6,8-13,19,30H,4,7,14H2,1-3H3;6-7,9-14H,4-5,8,15H2,1-3H3;2H2,1H3;3H,2H2,1H3;1H2;
InChIKeyAZOQZULXCJJELO-UHFFFAOYSA-N
XLogP11.52
TPSA182.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.65
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 159908270?
The IUPAC name of CID 159908270 (CID 159908270) is not available.
What is the SMILES notation for CID 159908270?
The canonical SMILES for CID 159908270 is CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCO.CC[B]F.ClCCl.FF.
What is the InChIKey of CID 159908270?
The InChIKey is AZOQZULXCJJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4.C24H25BrN4O3.C2H5BF.C2H6O.CH2Cl2.F2/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-4-5-8-16-9-7-12-19(14-16)32-23-26-21-20(22(30)28(3)24(31)27(21)2)29(23)15-17-10-6-11-18(25)13-17;1-2-3-4;1-2-3;2-1-3;1-2/h5-6,8-13,19,30H,4,7,14H2,1-3H3;6-7,9-14H,4-5,8,15H2,1-3H3;2H2,1H3;3H,2H2,1H3;1H2;.
What are the key properties of CID 159908270?
CID 159908270 has a molecular weight of 1238.65 g/mol, XLogP of 11.52, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159908270 is sourced from PubChem (CID 159908270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).