1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid

C52H32BBr3O2 — CID 161047613

IUPAC1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
SMILESBrc1ccc2ccc3c(-c4ccc5ccccc5c4)ccc4ccc1c2c43.Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.OB(O)c1ccc2ccccc2c1
InChIInChI=1S/C26H15Br.C16H8Br2.C10H9BO2/c27-24-14-10-18-8-12-22-21(11-7-17-9-13-23(24)26(18)25(17)22)20-6-5-16-3-1-2-4-19(16)15-20;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-15H;1-8H;1-7,12-13H
InChIKeyUBRYVDTXGLGZGB-UHFFFAOYSA-N
MW939.35 g/mol
LogP14.80
Rot. Bonds2

About 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid

1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid (PubChem CID 161047613) has the molecular formula C52H32BBr3O2 and a molecular weight of 939.35 g/mol. Its IUPAC name is 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid.

Molecular Properties

Compound Name1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
PubChem CID161047613
Molecular FormulaC52H32BBr3O2
Molecular Weight939.35 g/mol
Exact Mass936.00
IUPAC Name1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
SMILESBrc1ccc2ccc3c(-c4ccc5ccccc5c4)ccc4ccc1c2c43.Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.OB(O)c1ccc2ccccc2c1
InChIInChI=1S/C26H15Br.C16H8Br2.C10H9BO2/c27-24-14-10-18-8-12-22-21(11-7-17-9-13-23(24)26(18)25(17)22)20-6-5-16-3-1-2-4-19(16)15-20;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-15H;1-8H;1-7,12-13H
InChIKeyUBRYVDTXGLGZGB-UHFFFAOYSA-N
XLogP14.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.35
LogP ≤ 514.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

bis(N-[4-(6-bromopyren-1-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine);1,6-dibromopyrene;[4-(dinaphthalen-2-ylamino)phenyl]boronic acid;8-[4-(dinaphthalen-2-ylamino)phenyl]-N-naphthalen-2-yl-N-phenylpyren-4-amine;N-phenylnaphthalen-2-amine
CID 162004542
2,6-bis(4-naphthalen-2-ylphenyl)-1,5-diphenylnaphthalene;2,6-dibromo-1,5-diphenylnaphthalene;(4-naphthalen-2-ylphenyl)boronic acid
CID 158947879
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;(6-naphthalen-2-ylpyren-1-yl)boronic acid;4-[4-(6-naphthalen-2-ylpyren-1-yl)phenyl]-3,5-diphenyl-1,2,4-triazole
CID 161383522
3'-bromo-9,9'-spirobi[fluorene]-2'-amine;naphthalen-2-ylboronic acid;3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 162038952
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
1-bromo-8-(4-chlorophenyl)pyrene
CID 87625817
1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
CID 132596245
(7-phenylnaphthalen-2-yl)boronic acid
CID 58461088
[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
CID 118992312

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid?
The IUPAC name of 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid (CID 161047613) is 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid.
What is the SMILES notation for 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid?
The canonical SMILES for 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid is Brc1ccc2ccc3c(-c4ccc5ccccc5c4)ccc4ccc1c2c43.Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.OB(O)c1ccc2ccccc2c1.
What is the InChIKey of 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid?
The InChIKey is UBRYVDTXGLGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Br.C16H8Br2.C10H9BO2/c27-24-14-10-18-8-12-22-21(11-7-17-9-13-23(24)26(18)25(17)22)20-6-5-16-3-1-2-4-19(16)15-20;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-15H;1-8H;1-7,12-13H.
What are the key properties of 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid?
1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid has a molecular weight of 939.35 g/mol, XLogP of 14.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid is sourced from PubChem (CID 161047613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).