2,3-dibromo-5-phenanthren-9-ylpyridine

C38H22Br4N2 — CID 159795193

IUPAC2,3-dibromo-5-phenanthren-9-ylpyridine
SMILESBrc1cc(-c2cc3ccccc3c3ccccc23)cnc1Br.Brc1cc(-c2cc3ccccc3c3ccccc23)cnc1Br
InChIInChI=1S/2C19H11Br2N/c2*20-18-10-13(11-22-19(18)21)17-9-12-5-1-2-6-14(12)15-7-3-4-8-16(15)17/h2*1-11H
InChIKeyNJBPPKMCTPXTJW-UHFFFAOYSA-N
MW826.22 g/mol
LogP13.16
Rot. Bonds2

About 2,3-dibromo-5-phenanthren-9-ylpyridine

2,3-dibromo-5-phenanthren-9-ylpyridine (PubChem CID 159795193) has the molecular formula C38H22Br4N2 and a molecular weight of 826.22 g/mol. Its IUPAC name is 2,3-dibromo-5-phenanthren-9-ylpyridine.

Molecular Properties

Compound Name2,3-dibromo-5-phenanthren-9-ylpyridine
PubChem CID159795193
Molecular FormulaC38H22Br4N2
Molecular Weight826.22 g/mol
Exact Mass821.85
IUPAC Name2,3-dibromo-5-phenanthren-9-ylpyridine
SMILESBrc1cc(-c2cc3ccccc3c3ccccc23)cnc1Br.Brc1cc(-c2cc3ccccc3c3ccccc23)cnc1Br
InChIInChI=1S/2C19H11Br2N/c2*20-18-10-13(11-22-19(18)21)17-9-12-5-1-2-6-14(12)15-7-3-4-8-16(15)17/h2*1-11H
InChIKeyNJBPPKMCTPXTJW-UHFFFAOYSA-N
XLogP13.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.22
LogP ≤ 513.16
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_3', 'substructure': 'N/A'}

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Related Compounds

9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038
9-(5-bromonaphthalen-1-yl)phenanthrene
CID 166985687
3-(4-phenanthren-9-ylphenyl)phenanthro[9,10-b]pyrazine
CID 86679313
6-phenanthren-9-ylpyridin-3-amine
CID 118552272
1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline
CID 118372265
2,4-di(phenanthren-9-yl)-6-(5-phenyl-2-pyridinyl)pyridine
CID 167156886
2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 165029034
9-(4-iodophenyl)phenanthrene
CID 89083753
3-phenanthren-9-ylbenzo[h]isoquinoline
CID 166043667
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 155116803

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-phenanthren-9-ylpyridine?
The IUPAC name of 2,3-dibromo-5-phenanthren-9-ylpyridine (CID 159795193) is 2,3-dibromo-5-phenanthren-9-ylpyridine.
What is the SMILES notation for 2,3-dibromo-5-phenanthren-9-ylpyridine?
The canonical SMILES for 2,3-dibromo-5-phenanthren-9-ylpyridine is Brc1cc(-c2cc3ccccc3c3ccccc23)cnc1Br.Brc1cc(-c2cc3ccccc3c3ccccc23)cnc1Br.
What is the InChIKey of 2,3-dibromo-5-phenanthren-9-ylpyridine?
The InChIKey is NJBPPKMCTPXTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11Br2N/c2*20-18-10-13(11-22-19(18)21)17-9-12-5-1-2-6-14(12)15-7-3-4-8-16(15)17/h2*1-11H.
What are the key properties of 2,3-dibromo-5-phenanthren-9-ylpyridine?
2,3-dibromo-5-phenanthren-9-ylpyridine has a molecular weight of 826.22 g/mol, XLogP of 13.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-phenanthren-9-ylpyridine is sourced from PubChem (CID 159795193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).