16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C23H13BrNO3+ — CID 143865098

IUPAC16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESO=C1[NH2+]c2ccc(Br)c3c2C(=C1C(=O)c1ccccc1)c1ccccc1C3=O
InChIInChI=1S/C23H12BrNO3/c24-15-10-11-16-19-17(13-8-4-5-9-14(13)22(27)18(15)19)20(23(28)25-16)21(26)12-6-2-1-3-7-12/h1-11H,(H,25,28)/p+1
InChIKeyKWILKPSBNBUEPY-UHFFFAOYSA-O
MW431.27 g/mol
LogP3.41
Rot. Bonds2

About 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 143865098) has the molecular formula C23H13BrNO3+ and a molecular weight of 431.27 g/mol. Its IUPAC name is 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID143865098
Molecular FormulaC23H13BrNO3+
Molecular Weight431.27 g/mol
Exact Mass430.01
IUPAC Name16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESO=C1[NH2+]c2ccc(Br)c3c2C(=C1C(=O)c1ccccc1)c1ccccc1C3=O
InChIInChI=1S/C23H12BrNO3/c24-15-10-11-16-19-17(13-8-4-5-9-14(13)22(27)18(15)19)20(23(28)25-16)21(26)12-6-2-1-3-7-12/h1-11H,(H,25,28)/p+1
InChIKeyKWILKPSBNBUEPY-UHFFFAOYSA-O
XLogP3.41
TPSA67.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 143865098) is 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is O=C1[NH2+]c2ccc(Br)c3c2C(=C1C(=O)c1ccccc1)c1ccccc1C3=O.
What is the InChIKey of 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is KWILKPSBNBUEPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H12BrNO3/c24-15-10-11-16-19-17(13-8-4-5-9-14(13)22(27)18(15)19)20(23(28)25-16)21(26)12-6-2-1-3-7-12/h1-11H,(H,25,28)/p+1.
What are the key properties of 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 431.27 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-benzoyl-10-bromo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 143865098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).