2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid

C74H48BBrN2O4 — CID 159733826

IUPAC2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid
SMILESBrc1c2ccccc2c(-c2ccc(-c3nc4ccccc4o3)cc2)c2ccccc12.OB(O)c1ccc2ccccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C37H23NO.C27H16BrNO.C10H9BO2/c1-2-10-27-23-28(22-17-24(27)9-1)36-31-13-5-3-11-29(31)35(30-12-4-6-14-32(30)36)25-18-20-26(21-19-25)37-38-33-15-7-8-16-34(33)39-37;28-26-21-9-3-1-7-19(21)25(20-8-2-4-10-22(20)26)17-13-15-18(16-14-17)27-29-23-11-5-6-12-24(23)30-27;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-23H;1-16H;1-7,12-13H
InChIKeyNBOQXUQMPMIASF-UHFFFAOYSA-N
MW1119.92 g/mol
LogP19.04
Rot. Bonds6

About 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid

2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid (PubChem CID 159733826) has the molecular formula C74H48BBrN2O4 and a molecular weight of 1119.92 g/mol. Its IUPAC name is 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid.

Molecular Properties

Compound Name2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid
PubChem CID159733826
Molecular FormulaC74H48BBrN2O4
Molecular Weight1119.92 g/mol
Exact Mass1118.29
IUPAC Name2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid
SMILESBrc1c2ccccc2c(-c2ccc(-c3nc4ccccc4o3)cc2)c2ccccc12.OB(O)c1ccc2ccccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C37H23NO.C27H16BrNO.C10H9BO2/c1-2-10-27-23-28(22-17-24(27)9-1)36-31-13-5-3-11-29(31)35(30-12-4-6-14-32(30)36)25-18-20-26(21-19-25)37-38-33-15-7-8-16-34(33)39-37;28-26-21-9-3-1-7-19(21)25(20-8-2-4-10-22(20)26)17-13-15-18(16-14-17)27-29-23-11-5-6-12-24(23)30-27;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-23H;1-16H;1-7,12-13H
InChIKeyNBOQXUQMPMIASF-UHFFFAOYSA-N
XLogP19.04
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.92
LogP ≤ 519.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid with MolForge

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Related Compounds

2-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzoxazole
CID 58963337
2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 159053845
2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 174306985
9-bromo-10-naphthalen-2-ylanthracene;9-(4-bromophenyl)-10-naphthalen-2-ylanthracene;9-naphthalen-2-ylanthracene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid
CID 159162204
9-bromo-1,2,3,4,5,6,7,8,10-nonadeuterioanthracene;naphthalen-2-ylboronic acid;1,2,3,4,5,6,7,8,9-nonadeuterio-10-naphthalen-2-ylanthracene
CID 158325339
2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole
CID 70958718
2-[4-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 147685695
2-[4-[12-[4-(1H-benzimidazol-2-yl)phenyl]tetracen-5-yl]phenyl]-1,3-benzoxazole
CID 157060243
2-[4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 177074698
9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
CID 161175388
9-bromo-10-(3-naphthalen-2-ylphenyl)anthracene
CID 59523782
(6-dibenzofuran-2-ylnaphthalen-2-yl)boronic acid
CID 67422872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid?
The IUPAC name of 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid (CID 159733826) is 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid.
What is the SMILES notation for 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid?
The canonical SMILES for 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid is Brc1c2ccccc2c(-c2ccc(-c3nc4ccccc4o3)cc2)c2ccccc12.OB(O)c1ccc2ccccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid?
The InChIKey is NBOQXUQMPMIASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NO.C27H16BrNO.C10H9BO2/c1-2-10-27-23-28(22-17-24(27)9-1)36-31-13-5-3-11-29(31)35(30-12-4-6-14-32(30)36)25-18-20-26(21-19-25)37-38-33-15-7-8-16-34(33)39-37;28-26-21-9-3-1-7-19(21)25(20-8-2-4-10-22(20)26)17-13-15-18(16-14-17)27-29-23-11-5-6-12-24(23)30-27;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-23H;1-16H;1-7,12-13H.
What are the key properties of 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid?
2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid has a molecular weight of 1119.92 g/mol, XLogP of 19.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-bromoanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;naphthalen-2-ylboronic acid is sourced from PubChem (CID 159733826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).