5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

C15H7Br2N — CID 134554596

IUPAC5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESBrc1nc(Br)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C15H7Br2N/c16-14-10-6-4-8-2-1-3-9-5-7-11(15(17)18-14)13(10)12(8)9/h1-7H
InChIKeyKPKGRSWCJIMMGF-UHFFFAOYSA-N
MW361.04 g/mol
LogP5.50
Rot. Bonds

About 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 134554596) has the molecular formula C15H7Br2N and a molecular weight of 361.04 g/mol. Its IUPAC name is 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

Molecular Properties

Compound Name5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
PubChem CID134554596
Molecular FormulaC15H7Br2N
Molecular Weight361.04 g/mol
Exact Mass358.89
IUPAC Name5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESBrc1nc(Br)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C15H7Br2N/c16-14-10-6-4-8-2-1-3-9-5-7-11(15(17)18-14)13(10)12(8)9/h1-7H
InChIKeyKPKGRSWCJIMMGF-UHFFFAOYSA-N
XLogP5.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.04
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The IUPAC name of 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 134554596) is 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.
What is the SMILES notation for 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The canonical SMILES for 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is Brc1nc(Br)c2ccc3cccc4ccc1c2c43.
What is the InChIKey of 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The InChIKey is KPKGRSWCJIMMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2N/c16-14-10-6-4-8-2-1-3-9-5-7-11(15(17)18-14)13(10)12(8)9/h1-7H.
What are the key properties of 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene has a molecular weight of 361.04 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is sourced from PubChem (CID 134554596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).