2-bromotriphenylene;triphenylen-2-ylboronic acid

C36H24BBrO2 — CID 160518339

IUPAC2-bromotriphenylene;triphenylen-2-ylboronic acid
SMILESBrc1ccc2c3ccccc3c3ccccc3c2c1.OB(O)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C18H13BO2.C18H11Br/c20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-11,20-21H;1-11H
InChIKeyQTYHTRJNESFZCY-UHFFFAOYSA-N
MW579.30 g/mol
LogP8.73
Rot. Bonds1

About 2-bromotriphenylene;triphenylen-2-ylboronic acid

2-bromotriphenylene;triphenylen-2-ylboronic acid (PubChem CID 160518339) has the molecular formula C36H24BBrO2 and a molecular weight of 579.30 g/mol. Its IUPAC name is 2-bromotriphenylene;triphenylen-2-ylboronic acid.

Molecular Properties

Compound Name2-bromotriphenylene;triphenylen-2-ylboronic acid
PubChem CID160518339
Molecular FormulaC36H24BBrO2
Molecular Weight579.30 g/mol
Exact Mass578.11
IUPAC Name2-bromotriphenylene;triphenylen-2-ylboronic acid
SMILESBrc1ccc2c3ccccc3c3ccccc3c2c1.OB(O)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C18H13BO2.C18H11Br/c20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-11,20-21H;1-11H
InChIKeyQTYHTRJNESFZCY-UHFFFAOYSA-N
XLogP8.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.30
LogP ≤ 58.73
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

3,6-dibromobenzo[b]triphenylene
CID 155269401
bis(7-bromotriphenylen-2-yl)methanethione
CID 146864022
2-bromotriphenylene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-ylboronic acid;17-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 158501039
10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 89308355
6,10-dibromophenanthren-9-amine
CID 171782215
10-bromophenanthro[9,10-b]pyrazine
CID 58224572
[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]boronic acid
CID 145237300
1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 159855409
(5,6,7,8-tetraphenylnaphthalen-2-yl)boronic acid
CID 156787902
3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole;[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 158986771
[9,10-bis(2-phenylphenyl)anthracen-2-yl]boronic acid
CID 23160232
2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid
CID 160866408

Frequently Asked Questions

What is the IUPAC name of 2-bromotriphenylene;triphenylen-2-ylboronic acid?
The IUPAC name of 2-bromotriphenylene;triphenylen-2-ylboronic acid (CID 160518339) is 2-bromotriphenylene;triphenylen-2-ylboronic acid.
What is the SMILES notation for 2-bromotriphenylene;triphenylen-2-ylboronic acid?
The canonical SMILES for 2-bromotriphenylene;triphenylen-2-ylboronic acid is Brc1ccc2c3ccccc3c3ccccc3c2c1.OB(O)c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2-bromotriphenylene;triphenylen-2-ylboronic acid?
The InChIKey is QTYHTRJNESFZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BO2.C18H11Br/c20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-11,20-21H;1-11H.
What are the key properties of 2-bromotriphenylene;triphenylen-2-ylboronic acid?
2-bromotriphenylene;triphenylen-2-ylboronic acid has a molecular weight of 579.30 g/mol, XLogP of 8.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromotriphenylene;triphenylen-2-ylboronic acid is sourced from PubChem (CID 160518339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).