2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine

C30H32BBrN2O2 — CID 157174634

IUPAC2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine
SMILESBrc1ccccn1.OB(O)c1ccc2c(c1)CCCC2.c1ccc(-c2ccc3c(c2)CCCC3)nc1
InChIInChI=1S/C15H15N.C10H13BO2.C5H4BrN/c1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;6-5-3-1-2-4-7-5/h3-4,7-11H,1-2,5-6H2;5-7,12-13H,1-4H2;1-4H
InChIKeyANWCJZKHNKMTFV-UHFFFAOYSA-N
MW543.31 g/mol
LogP5.72
Rot. Bonds2

About 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine

2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine (PubChem CID 157174634) has the molecular formula C30H32BBrN2O2 and a molecular weight of 543.31 g/mol. Its IUPAC name is 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine.

Molecular Properties

Compound Name2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine
PubChem CID157174634
Molecular FormulaC30H32BBrN2O2
Molecular Weight543.31 g/mol
Exact Mass542.17
IUPAC Name2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine
SMILESBrc1ccccn1.OB(O)c1ccc2c(c1)CCCC2.c1ccc(-c2ccc3c(c2)CCCC3)nc1
InChIInChI=1S/C15H15N.C10H13BO2.C5H4BrN/c1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;6-5-3-1-2-4-7-5/h3-4,7-11H,1-2,5-6H2;5-7,12-13H,1-4H2;1-4H
InChIKeyANWCJZKHNKMTFV-UHFFFAOYSA-N
XLogP5.72
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.31
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(anthracen-9-yl)-N,N-bis((pyridin-2-yl)methyl)methanamine
CID 10079224
2-(10-Bromoanthracen-9-yl)pyridine
CID 138593628
[1-[[10-[(3-Boronopyridin-1-ium-1-yl)methyl]anthracen-9-yl]methyl]pyridin-1-ium-3-yl]boronic acid dichloride
CID 10768317
1-Methyl-2-[10-(1-methylpyridin-1-ium-2-yl)anthracen-9-yl]pyridin-1-ium
CID 156017616
(NE)-N-[2-(3-bromopyridin-1-ium-1-yl)-1-naphthalen-2-ylethylidene]hydroxylamine
CID 9573927
2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
2,2'-Pentaphene-13,14-diyldipyridine
CID 21826350
2,2':6',2''-Terpyridine, 4'-(9-anthracenyl)-
CID 5249915
Pyrenyl pyridine
CID 23526280
2,2'-(4,4'-Dimethyl-[1,1'-biphenyl]-2,2'-diyl)dipyridine
CID 44475469
2-(1,4-Diphenyltriphenylen-2-yl)pyridine
CID 57689545
2-(7-Pyridin-2-ylpyren-2-yl)pyridine
CID 59501678

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine?
The IUPAC name of 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine (CID 157174634) is 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine.
What is the SMILES notation for 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine?
The canonical SMILES for 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine is Brc1ccccn1.OB(O)c1ccc2c(c1)CCCC2.c1ccc(-c2ccc3c(c2)CCCC3)nc1.
What is the InChIKey of 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine?
The InChIKey is ANWCJZKHNKMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N.C10H13BO2.C5H4BrN/c1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;6-5-3-1-2-4-7-5/h3-4,7-11H,1-2,5-6H2;5-7,12-13H,1-4H2;1-4H.
What are the key properties of 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine?
2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine has a molecular weight of 543.31 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine is sourced from PubChem (CID 157174634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).