2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine

C28H17BrN2 — CID 58454092

IUPAC2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine
SMILESBrc1cc2c3ccccc3c(-c3cccc(-c4ccncc4)n3)cc2c2ccccc12
InChIInChI=1S/C28H17BrN2/c29-26-17-24-19-6-1-2-7-20(19)25(16-23(24)21-8-3-4-9-22(21)26)28-11-5-10-27(31-28)18-12-14-30-15-13-18/h1-17H
InChIKeyKYKYTBFYYUXJOF-UHFFFAOYSA-N
MW461.36 g/mol
LogP8.03
Rot. Bonds2

About 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine

2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine (PubChem CID 58454092) has the molecular formula C28H17BrN2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine
PubChem CID58454092
Molecular FormulaC28H17BrN2
Molecular Weight461.36 g/mol
Exact Mass460.06
IUPAC Name2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine
SMILESBrc1cc2c3ccccc3c(-c3cccc(-c4ccncc4)n3)cc2c2ccccc12
InChIInChI=1S/C28H17BrN2/c29-26-17-24-19-6-1-2-7-20(19)25(16-23(24)21-8-3-4-9-22(21)26)28-11-5-10-27(31-28)18-12-14-30-15-13-18/h1-17H
InChIKeyKYKYTBFYYUXJOF-UHFFFAOYSA-N
XLogP8.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 58.03
H-Bond Donors ≤ 50
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 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine?
The IUPAC name of 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine (CID 58454092) is 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine.
What is the SMILES notation for 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine?
The canonical SMILES for 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine is Brc1cc2c3ccccc3c(-c3cccc(-c4ccncc4)n3)cc2c2ccccc12.
What is the InChIKey of 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine?
The InChIKey is KYKYTBFYYUXJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2/c29-26-17-24-19-6-1-2-7-20(19)25(16-23(24)21-8-3-4-9-22(21)26)28-11-5-10-27(31-28)18-12-14-30-15-13-18/h1-17H.
What are the key properties of 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine?
2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine has a molecular weight of 461.36 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-bromochrysen-6-yl)-6-pyridin-4-ylpyridine is sourced from PubChem (CID 58454092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).