5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid

C82H56BBrN2O2 — CID 159500831

IUPAC5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid
SMILESBrc1ccc(-c2cc(-c3ccccc3)c3c4ccccc4c4ccccc4c3c2-c2ccccc2)nc1.OB(O)c1ccccc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)nc2)cc1
InChIInChI=1S/C41H27N.C35H22BrN.C6H7BO2/c1-4-14-28(15-5-1)31-24-25-38(42-27-31)37-26-36(29-16-6-2-7-17-29)40-34-22-12-10-20-32(34)33-21-11-13-23-35(33)41(40)39(37)30-18-8-3-9-19-30;36-25-19-20-32(37-22-25)31-21-30(23-11-3-1-4-12-23)34-28-17-9-7-15-26(28)27-16-8-10-18-29(27)35(34)33(31)24-13-5-2-6-14-24;8-7(9)6-4-2-1-3-5-6/h1-27H;1-22H;1-5,8-9H
InChIKeyLZJDJZURMWYRFD-UHFFFAOYSA-N
MW1192.08 g/mol
LogP20.88
Rot. Bonds8

About 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid

5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid (PubChem CID 159500831) has the molecular formula C82H56BBrN2O2 and a molecular weight of 1192.08 g/mol. Its IUPAC name is 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid.

Molecular Properties

Compound Name5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid
PubChem CID159500831
Molecular FormulaC82H56BBrN2O2
Molecular Weight1192.08 g/mol
Exact Mass1190.36
IUPAC Name5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid
SMILESBrc1ccc(-c2cc(-c3ccccc3)c3c4ccccc4c4ccccc4c3c2-c2ccccc2)nc1.OB(O)c1ccccc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)nc2)cc1
InChIInChI=1S/C41H27N.C35H22BrN.C6H7BO2/c1-4-14-28(15-5-1)31-24-25-38(42-27-31)37-26-36(29-16-6-2-7-17-29)40-34-22-12-10-20-32(34)33-21-11-13-23-35(33)41(40)39(37)30-18-8-3-9-19-30;36-25-19-20-32(37-22-25)31-21-30(23-11-3-1-4-12-23)34-28-17-9-7-15-26(28)27-16-8-10-18-29(27)35(34)33(31)24-13-5-2-6-14-24;8-7(9)6-4-2-1-3-5-6/h1-27H;1-22H;1-5,8-9H
InChIKeyLZJDJZURMWYRFD-UHFFFAOYSA-N
XLogP20.88
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.08
LogP ≤ 520.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-[3-[Difluoro(naphthalen-1-yl)methyl]phenyl]pyridine
CID 168351622
1-methyl-2-naphthalen-2-yl-5-phenyl-4-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 177656571
2,2'-Pentaphene-13,14-diyldipyridine
CID 21826350
2,2':6',2''-Terpyridine, 4'-(9-anthracenyl)-
CID 5249915
Pyrenyl pyridine
CID 23526280
1,3,6,8-Tetra(pyrid-2-yl)pyrene
CID 57567902
2-(1,4-Diphenyltriphenylen-2-yl)pyridine
CID 57689545

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid?
The IUPAC name of 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid (CID 159500831) is 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid.
What is the SMILES notation for 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid?
The canonical SMILES for 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid is Brc1ccc(-c2cc(-c3ccccc3)c3c4ccccc4c4ccccc4c3c2-c2ccccc2)nc1.OB(O)c1ccccc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)nc2)cc1.
What is the InChIKey of 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid?
The InChIKey is LZJDJZURMWYRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N.C35H22BrN.C6H7BO2/c1-4-14-28(15-5-1)31-24-25-38(42-27-31)37-26-36(29-16-6-2-7-17-29)40-34-22-12-10-20-32(34)33-21-11-13-23-35(33)41(40)39(37)30-18-8-3-9-19-30;36-25-19-20-32(37-22-25)31-21-30(23-11-3-1-4-12-23)34-28-17-9-7-15-26(28)27-16-8-10-18-29(27)35(34)33(31)24-13-5-2-6-14-24;8-7(9)6-4-2-1-3-5-6/h1-27H;1-22H;1-5,8-9H.
What are the key properties of 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid?
5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid has a molecular weight of 1192.08 g/mol, XLogP of 20.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-diphenyltriphenylen-2-yl)pyridine;2-(1,4-diphenyltriphenylen-2-yl)-5-phenylpyridine;phenylboronic acid is sourced from PubChem (CID 159500831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).