2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid

C96H62BBrO2 — CID 160629940

IUPAC2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C(#Cc1ccccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1)c1ccccc1.OB(O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C48H30.C34H21Br.C14H11BO2/c1-2-12-33(13-3-1)22-23-36-16-8-9-19-42(36)39-28-29-45-46(32-39)48(41-27-25-35-15-5-7-18-38(35)31-41)44-21-11-10-20-43(44)47(45)40-26-24-34-14-4-6-17-37(34)30-40;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-21,24-32H;1-21H;1-9,16-17H
InChIKeyRHUFPYJTVDAGQL-UHFFFAOYSA-N
MW1338.27 g/mol
LogP23.86
Rot. Bonds6

About 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid

2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid (PubChem CID 160629940) has the molecular formula C96H62BBrO2 and a molecular weight of 1338.27 g/mol. Its IUPAC name is 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid
PubChem CID160629940
Molecular FormulaC96H62BBrO2
Molecular Weight1338.27 g/mol
Exact Mass1336.40
IUPAC Name2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C(#Cc1ccccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1)c1ccccc1.OB(O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C48H30.C34H21Br.C14H11BO2/c1-2-12-33(13-3-1)22-23-36-16-8-9-19-42(36)39-28-29-45-46(32-39)48(41-27-25-35-15-5-7-18-38(35)31-41)44-21-11-10-20-43(44)47(45)40-26-24-34-14-4-6-17-37(34)30-40;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-21,24-32H;1-21H;1-9,16-17H
InChIKeyRHUFPYJTVDAGQL-UHFFFAOYSA-N
XLogP23.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.27
LogP ≤ 523.86
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
CID 162212474
2,6-dibromonaphthalene;[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]boronic acid;9-(6-phenylnaphthalen-2-yl)-10-[6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 162087825
2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 161175720
2-bromo-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58121670
2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene
CID 158359204
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
11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene
CID 58151215
(6-naphthalen-2-ylbenzo[k]phenanthridin-9-yl)boronic acid;6-naphthalen-2-yl-9-(10-naphthalen-2-ylanthracen-9-yl)benzo[k]phenanthridine
CID 157242457
4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 162217055
9-naphthalen-2-yl-10-phenyl-2-(4-phenylnaphthalen-1-yl)anthracene
CID 162702349
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 161071042
2,6-dibromoanthracene-9,10-dione;2,6-dibromo-9,10-dinaphthalen-2-ylanthracene
CID 162006378

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid?
The IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid (CID 160629940) is 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid.
What is the SMILES notation for 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid?
The canonical SMILES for 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid is Brc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C(#Cc1ccccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1)c1ccccc1.OB(O)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid?
The InChIKey is RHUFPYJTVDAGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30.C34H21Br.C14H11BO2/c1-2-12-33(13-3-1)22-23-36-16-8-9-19-42(36)39-28-29-45-46(32-39)48(41-27-25-35-15-5-7-18-38(35)31-41)44-21-11-10-20-43(44)47(45)40-26-24-34-14-4-6-17-37(34)30-40;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-21,24-32H;1-21H;1-9,16-17H.
What are the key properties of 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid?
2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid has a molecular weight of 1338.27 g/mol, XLogP of 23.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-[2-(2-phenylethynyl)phenyl]anthracene;[2-(2-phenylethynyl)phenyl]boronic acid is sourced from PubChem (CID 160629940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).