2-bromo-7-phenylbenzo[b][1,10]phenanthroline

C22H13BrN2 — CID 134559754

IUPAC2-bromo-7-phenylbenzo[b][1,10]phenanthroline
SMILESBrc1ccc2ccc3c(-c4ccccc4)c4ccccc4nc3c2n1
InChIInChI=1S/C22H13BrN2/c23-19-13-11-15-10-12-17-20(14-6-2-1-3-7-14)16-8-4-5-9-18(16)24-22(17)21(15)25-19/h1-13H
InChIKeyWJFJWTDSNYMELO-UHFFFAOYSA-N
MW385.26 g/mol
LogP6.37
Rot. Bonds1

About 2-bromo-7-phenylbenzo[b][1,10]phenanthroline

2-bromo-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 134559754) has the molecular formula C22H13BrN2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-bromo-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name2-bromo-7-phenylbenzo[b][1,10]phenanthroline
PubChem CID134559754
Molecular FormulaC22H13BrN2
Molecular Weight385.26 g/mol
Exact Mass384.03
IUPAC Name2-bromo-7-phenylbenzo[b][1,10]phenanthroline
SMILESBrc1ccc2ccc3c(-c4ccccc4)c4ccccc4nc3c2n1
InChIInChI=1S/C22H13BrN2/c23-19-13-11-15-10-12-17-20(14-6-2-1-3-7-14)16-8-4-5-9-18(16)24-22(17)21(15)25-19/h1-13H
InChIKeyWJFJWTDSNYMELO-UHFFFAOYSA-N
XLogP6.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-phenylbenzo[b][1,10]phenanthroline?
The IUPAC name of 2-bromo-7-phenylbenzo[b][1,10]phenanthroline (CID 134559754) is 2-bromo-7-phenylbenzo[b][1,10]phenanthroline.
What is the SMILES notation for 2-bromo-7-phenylbenzo[b][1,10]phenanthroline?
The canonical SMILES for 2-bromo-7-phenylbenzo[b][1,10]phenanthroline is Brc1ccc2ccc3c(-c4ccccc4)c4ccccc4nc3c2n1.
What is the InChIKey of 2-bromo-7-phenylbenzo[b][1,10]phenanthroline?
The InChIKey is WJFJWTDSNYMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2/c23-19-13-11-15-10-12-17-20(14-6-2-1-3-7-14)16-8-4-5-9-18(16)24-22(17)21(15)25-19/h1-13H.
What are the key properties of 2-bromo-7-phenylbenzo[b][1,10]phenanthroline?
2-bromo-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 385.26 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).