2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid

C94H60BBrN2O2 — CID 159034716

IUPAC2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C(#Cc1ccccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1)c1cccnc1.OB(O)c1ccccc1C#Cc1cccnc1
InChIInChI=1S/C47H29N.C34H21Br.C13H10BNO2/c1-3-14-36-28-39(23-21-33(36)11-1)46-42-17-7-8-18-43(42)47(40-24-22-34-12-2-4-15-37(34)29-40)45-30-38(25-26-44(45)46)41-16-6-5-13-35(41)20-19-32-10-9-27-48-31-32;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;16-14(17)13-6-2-1-5-12(13)8-7-11-4-3-9-15-10-11/h1-18,21-31H;1-21H;1-6,9-10,16-17H
InChIKeyJVHYEVKTADASMD-UHFFFAOYSA-N
MW1340.24 g/mol
LogP22.65
Rot. Bonds6

About 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid

2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid (PubChem CID 159034716) has the molecular formula C94H60BBrN2O2 and a molecular weight of 1340.24 g/mol. Its IUPAC name is 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid
PubChem CID159034716
Molecular FormulaC94H60BBrN2O2
Molecular Weight1340.24 g/mol
Exact Mass1338.39
IUPAC Name2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C(#Cc1ccccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1)c1cccnc1.OB(O)c1ccccc1C#Cc1cccnc1
InChIInChI=1S/C47H29N.C34H21Br.C13H10BNO2/c1-3-14-36-28-39(23-21-33(36)11-1)46-42-17-7-8-18-43(42)47(40-24-22-34-12-2-4-15-37(34)29-40)45-30-38(25-26-44(45)46)41-16-6-5-13-35(41)20-19-32-10-9-27-48-31-32;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;16-14(17)13-6-2-1-5-12(13)8-7-11-4-3-9-15-10-11/h1-18,21-31H;1-21H;1-6,9-10,16-17H
InChIKeyJVHYEVKTADASMD-UHFFFAOYSA-N
XLogP22.65
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.24
LogP ≤ 522.65
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(2-Bromoanthracen-1-yl)isoquinoline
CID 134953927
3-[2-[2,6-Bis(2,4,6-trimethylphenyl)phenyl]ethynyl]pyridine
CID 139043266
anti-9,10-Di(1-naphthyl)anthracene pyridine disolvate
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid?
The IUPAC name of 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid (CID 159034716) is 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid.
What is the SMILES notation for 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid?
The canonical SMILES for 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid is Brc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.C(#Cc1ccccc1-c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1)c1cccnc1.OB(O)c1ccccc1C#Cc1cccnc1.
What is the InChIKey of 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid?
The InChIKey is JVHYEVKTADASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N.C34H21Br.C13H10BNO2/c1-3-14-36-28-39(23-21-33(36)11-1)46-42-17-7-8-18-43(42)47(40-24-22-34-12-2-4-15-37(34)29-40)45-30-38(25-26-44(45)46)41-16-6-5-13-35(41)20-19-32-10-9-27-48-31-32;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;16-14(17)13-6-2-1-5-12(13)8-7-11-4-3-9-15-10-11/h1-18,21-31H;1-21H;1-6,9-10,16-17H.
What are the key properties of 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid?
2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid has a molecular weight of 1340.24 g/mol, XLogP of 22.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,10-dinaphthalen-2-ylanthracene;3-[2-[2-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]ethynyl]pyridine;[2-(2-pyridin-3-ylethynyl)phenyl]boronic acid is sourced from PubChem (CID 159034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).