CID 162157439

C37H41B2Br3N7O3 — CID 162157439

IUPAC—
SMILESBrc1cccc2[nH]ncc12.C.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B]
InChIInChI=1S/C13H17BN2O2.C9H7BrN2O.C7H5BrN2.C7H8BrN.CH4.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10);2-4H,9H2,1H3;1H4;
InChIKeyVJPDMYAVJZKYHN-UHFFFAOYSA-N
MW893.12 g/mol
LogP9.24
Rot. Bonds1

About CID 162157439

CID 162157439 (PubChem CID 162157439) has the molecular formula C37H41B2Br3N7O3 and a molecular weight of 893.12 g/mol.

Molecular Properties

Compound NameCID 162157439
PubChem CID162157439
Molecular FormulaC37H41B2Br3N7O3
Molecular Weight893.12 g/mol
Exact Mass890.10
IUPAC Name—
SMILESBrc1cccc2[nH]ncc12.C.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B]
InChIInChI=1S/C13H17BN2O2.C9H7BrN2O.C7H5BrN2.C7H8BrN.CH4.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10);2-4H,9H2,1H3;1H4;
InChIKeyVJPDMYAVJZKYHN-UHFFFAOYSA-N
XLogP9.24
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.12
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162157439?
The IUPAC name of CID 162157439 (CID 162157439) is not available.
What is the SMILES notation for CID 162157439?
The canonical SMILES for CID 162157439 is Brc1cccc2[nH]ncc12.C.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B].
What is the InChIKey of CID 162157439?
The InChIKey is VJPDMYAVJZKYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C9H7BrN2O.C7H5BrN2.C7H8BrN.CH4.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10);2-4H,9H2,1H3;1H4;.
What are the key properties of CID 162157439?
CID 162157439 has a molecular weight of 893.12 g/mol, XLogP of 9.24, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162157439 is sourced from PubChem (CID 162157439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).