CID 158745551

C25H38B4BrN4O4 — CID 158745551

IUPAC—
SMILESC.CB(O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CB(O)n1cc(Br)c2ncccc21.C[B]C
InChIInChI=1S/C14H20B2N2O3.C8H8BBrN2O.C2H6B.CH4/c1-13(2)14(3,4)21-16(20-13)10-9-18(15(5)19)11-7-6-8-17-12(10)11;1-9(13)12-5-6(10)8-7(12)3-2-4-11-8;1-3-2;/h6-9,19H,1-5H3;2-5,13H,1H3;1-2H3;1H4
InChIKeyIXDZXQKDSPRXNA-UHFFFAOYSA-N
MW581.76 g/mol
LogP4.47
Rot. Bonds3

About CID 158745551

CID 158745551 (PubChem CID 158745551) has the molecular formula C25H38B4BrN4O4 and a molecular weight of 581.76 g/mol.

Molecular Properties

Compound NameCID 158745551
PubChem CID158745551
Molecular FormulaC25H38B4BrN4O4
Molecular Weight581.76 g/mol
Exact Mass581.24
IUPAC Name—
SMILESC.CB(O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CB(O)n1cc(Br)c2ncccc21.C[B]C
InChIInChI=1S/C14H20B2N2O3.C8H8BBrN2O.C2H6B.CH4/c1-13(2)14(3,4)21-16(20-13)10-9-18(15(5)19)11-7-6-8-17-12(10)11;1-9(13)12-5-6(10)8-7(12)3-2-4-11-8;1-3-2;/h6-9,19H,1-5H3;2-5,13H,1H3;1-2H3;1H4
InChIKeyIXDZXQKDSPRXNA-UHFFFAOYSA-N
XLogP4.47
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158745551?
The IUPAC name of CID 158745551 (CID 158745551) is not available.
What is the SMILES notation for CID 158745551?
The canonical SMILES for CID 158745551 is C.CB(O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ncccc21.CB(O)n1cc(Br)c2ncccc21.C[B]C.
What is the InChIKey of CID 158745551?
The InChIKey is IXDZXQKDSPRXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20B2N2O3.C8H8BBrN2O.C2H6B.CH4/c1-13(2)14(3,4)21-16(20-13)10-9-18(15(5)19)11-7-6-8-17-12(10)11;1-9(13)12-5-6(10)8-7(12)3-2-4-11-8;1-3-2;/h6-9,19H,1-5H3;2-5,13H,1H3;1-2H3;1H4.
What are the key properties of CID 158745551?
CID 158745551 has a molecular weight of 581.76 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158745551 is sourced from PubChem (CID 158745551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).