CID 159897734

C25H25B3Br3N5O2 — CID 159897734

IUPAC—
SMILESBrc1cccnc1Br.CC1(C)OB(c2cccnc2CC#N)OC1(C)C.N#CCc1ncccc1Br.[B][B]
InChIInChI=1S/C13H17BN2O2.C7H5BrN2.C5H3Br2N.B2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-16-11(10)7-8-15;8-6-2-1-5-10-7(6)3-4-9;6-4-2-1-3-8-5(4)7;1-2/h5-6,9H,7H2,1-4H3;1-2,5H,3H2;1-3H;
InChIKeyNREJYCUVDQDFTB-UHFFFAOYSA-N
MW699.66 g/mol
LogP5.20
Rot. Bonds3

About CID 159897734

CID 159897734 (PubChem CID 159897734) has the molecular formula C25H25B3Br3N5O2 and a molecular weight of 699.66 g/mol.

Molecular Properties

Compound NameCID 159897734
PubChem CID159897734
Molecular FormulaC25H25B3Br3N5O2
Molecular Weight699.66 g/mol
Exact Mass696.98
IUPAC Name—
SMILESBrc1cccnc1Br.CC1(C)OB(c2cccnc2CC#N)OC1(C)C.N#CCc1ncccc1Br.[B][B]
InChIInChI=1S/C13H17BN2O2.C7H5BrN2.C5H3Br2N.B2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-16-11(10)7-8-15;8-6-2-1-5-10-7(6)3-4-9;6-4-2-1-3-8-5(4)7;1-2/h5-6,9H,7H2,1-4H3;1-2,5H,3H2;1-3H;
InChIKeyNREJYCUVDQDFTB-UHFFFAOYSA-N
XLogP5.20
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159897734?
The IUPAC name of CID 159897734 (CID 159897734) is not available.
What is the SMILES notation for CID 159897734?
The canonical SMILES for CID 159897734 is Brc1cccnc1Br.CC1(C)OB(c2cccnc2CC#N)OC1(C)C.N#CCc1ncccc1Br.[B][B].
What is the InChIKey of CID 159897734?
The InChIKey is NREJYCUVDQDFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C7H5BrN2.C5H3Br2N.B2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-16-11(10)7-8-15;8-6-2-1-5-10-7(6)3-4-9;6-4-2-1-3-8-5(4)7;1-2/h5-6,9H,7H2,1-4H3;1-2,5H,3H2;1-3H;.
What are the key properties of CID 159897734?
CID 159897734 has a molecular weight of 699.66 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159897734 is sourced from PubChem (CID 159897734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).