CID 160608146

C30H25BBrN4O2 — CID 160608146

IUPAC—
SMILESBrc1ccc2ncccc2c1.Nc1cccc(-c2ccc3ncccc3c2)c1.Nc1cccc(O[B]O)c1
InChIInChI=1S/C15H12N2.C9H6BrN.C6H7BNO2/c16-14-5-1-3-11(10-14)12-6-7-15-13(9-12)4-2-8-17-15;10-8-3-4-9-7(6-8)2-1-5-11-9;8-5-2-1-3-6(4-5)10-7-9/h1-10H,16H2;1-6H;1-4,9H,8H2
InChIKeyOYGCYEOUDFBCIT-UHFFFAOYSA-N
MW564.27 g/mol
LogP6.66
Rot. Bonds3

About CID 160608146

CID 160608146 (PubChem CID 160608146) has the molecular formula C30H25BBrN4O2 and a molecular weight of 564.27 g/mol.

Molecular Properties

Compound NameCID 160608146
PubChem CID160608146
Molecular FormulaC30H25BBrN4O2
Molecular Weight564.27 g/mol
Exact Mass563.13
IUPAC Name—
SMILESBrc1ccc2ncccc2c1.Nc1cccc(-c2ccc3ncccc3c2)c1.Nc1cccc(O[B]O)c1
InChIInChI=1S/C15H12N2.C9H6BrN.C6H7BNO2/c16-14-5-1-3-11(10-14)12-6-7-15-13(9-12)4-2-8-17-15;10-8-3-4-9-7(6-8)2-1-5-11-9;8-5-2-1-3-6(4-5)10-7-9/h1-10H,16H2;1-6H;1-4,9H,8H2
InChIKeyOYGCYEOUDFBCIT-UHFFFAOYSA-N
XLogP6.66
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.27
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 160608146?
The IUPAC name of CID 160608146 (CID 160608146) is not available.
What is the SMILES notation for CID 160608146?
The canonical SMILES for CID 160608146 is Brc1ccc2ncccc2c1.Nc1cccc(-c2ccc3ncccc3c2)c1.Nc1cccc(O[B]O)c1.
What is the InChIKey of CID 160608146?
The InChIKey is OYGCYEOUDFBCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2.C9H6BrN.C6H7BNO2/c16-14-5-1-3-11(10-14)12-6-7-15-13(9-12)4-2-8-17-15;10-8-3-4-9-7(6-8)2-1-5-11-9;8-5-2-1-3-6(4-5)10-7-9/h1-10H,16H2;1-6H;1-4,9H,8H2.
What are the key properties of CID 160608146?
CID 160608146 has a molecular weight of 564.27 g/mol, XLogP of 6.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160608146 is sourced from PubChem (CID 160608146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).