6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine

C24H16BrN — CID 142679298

IUPAC6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine
SMILESBrCc1ccc(-c2nc3ccccc3c3ccccc23)c2ccccc12
InChIInChI=1S/C24H16BrN/c25-15-16-13-14-22(18-8-2-1-7-17(16)18)24-21-11-4-3-9-19(21)20-10-5-6-12-23(20)26-24/h1-14H,15H2
InChIKeyABCRCWFWWFASMT-UHFFFAOYSA-N
MW398.30 g/mol
LogP7.10
Rot. Bonds2

About 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine

6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine (PubChem CID 142679298) has the molecular formula C24H16BrN and a molecular weight of 398.30 g/mol. Its IUPAC name is 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine.

Molecular Properties

Compound Name6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine
PubChem CID142679298
Molecular FormulaC24H16BrN
Molecular Weight398.30 g/mol
Exact Mass397.05
IUPAC Name6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine
SMILESBrCc1ccc(-c2nc3ccccc3c3ccccc23)c2ccccc12
InChIInChI=1S/C24H16BrN/c25-15-16-13-14-22(18-8-2-1-7-17(16)18)24-21-11-4-3-9-19(21)20-10-5-6-12-23(20)26-24/h1-14H,15H2
InChIKeyABCRCWFWWFASMT-UHFFFAOYSA-N
XLogP7.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine?
The IUPAC name of 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine (CID 142679298) is 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine.
What is the SMILES notation for 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine?
The canonical SMILES for 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine is BrCc1ccc(-c2nc3ccccc3c3ccccc23)c2ccccc12.
What is the InChIKey of 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine?
The InChIKey is ABCRCWFWWFASMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN/c25-15-16-13-14-22(18-8-2-1-7-17(16)18)24-21-11-4-3-9-19(21)20-10-5-6-12-23(20)26-24/h1-14H,15H2.
What are the key properties of 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine?
6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine has a molecular weight of 398.30 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(bromomethyl)naphthalen-1-yl]phenanthridine is sourced from PubChem (CID 142679298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).