3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide

C26H17BrN2O — CID 162350074

IUPAC3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide
SMILESO=C(Nc1cccnc1-c1cc2ccccc2c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C26H17BrN2O/c27-19-9-5-8-18(15-19)26(30)29-24-13-6-14-28-25(24)23-16-17-7-1-2-10-20(17)21-11-3-4-12-22(21)23/h1-16H,(H,29,30)
InChIKeyHXZDIGDOMMCIRO-UHFFFAOYSA-N
MW453.34 g/mol
LogP7.07
Rot. Bonds3

About 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide

3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide (PubChem CID 162350074) has the molecular formula C26H17BrN2O and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide
PubChem CID162350074
Molecular FormulaC26H17BrN2O
Molecular Weight453.34 g/mol
Exact Mass452.05
IUPAC Name3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide
SMILESO=C(Nc1cccnc1-c1cc2ccccc2c2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C26H17BrN2O/c27-19-9-5-8-18(15-19)26(30)29-24-13-6-14-28-25(24)23-16-17-7-1-2-10-20(17)21-11-3-4-12-22(21)23/h1-16H,(H,29,30)
InChIKeyHXZDIGDOMMCIRO-UHFFFAOYSA-N
XLogP7.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide?
The IUPAC name of 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide (CID 162350074) is 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide is O=C(Nc1cccnc1-c1cc2ccccc2c2ccccc12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide?
The InChIKey is HXZDIGDOMMCIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2O/c27-19-9-5-8-18(15-19)26(30)29-24-13-6-14-28-25(24)23-16-17-7-1-2-10-20(17)21-11-3-4-12-22(21)23/h1-16H,(H,29,30).
What are the key properties of 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide?
3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide has a molecular weight of 453.34 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-phenanthren-9-yl-3-pyridinyl)benzamide is sourced from PubChem (CID 162350074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).