10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid

C102H70BBrN6O2 — CID 157115196

IUPAC10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
SMILESBrc1c2c(c(-c3ccc4ccccc4c3)c3ccccc13)CCC=C2.OB(O)c1cccc(-c2nc(-c3ccccc3)cc(-c3cccc(-c4cccnc4)c3)n2)c1.c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)n2)cc1
InChIInChI=1S/C51H33N3.C27H20BN3O2.C24H17Br/c1-2-14-35(15-3-1)47-32-48(38-18-10-17-37(29-38)42-21-12-28-52-33-42)54-51(53-47)41-20-11-19-39(31-41)49-43-22-6-8-24-45(43)50(46-25-9-7-23-44(46)49)40-27-26-34-13-4-5-16-36(34)30-40;32-28(33)24-13-5-11-22(16-24)27-30-25(19-7-2-1-3-8-19)17-26(31-27)21-10-4-9-20(15-21)23-12-6-14-29-18-23;25-24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18/h1-33H;1-18,32-33H;1-3,5-9,11-15H,4,10H2
InChIKeyAHHXDROXQYMINS-UHFFFAOYSA-N
MW1502.44 g/mol
LogP24.93
Rot. Bonds12

About 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid

10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid (PubChem CID 157115196) has the molecular formula C102H70BBrN6O2 and a molecular weight of 1502.44 g/mol. Its IUPAC name is 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
PubChem CID157115196
Molecular FormulaC102H70BBrN6O2
Molecular Weight1502.44 g/mol
Exact Mass1500.48
IUPAC Name10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
SMILESBrc1c2c(c(-c3ccc4ccccc4c3)c3ccccc13)CCC=C2.OB(O)c1cccc(-c2nc(-c3ccccc3)cc(-c3cccc(-c4cccnc4)c3)n2)c1.c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)n2)cc1
InChIInChI=1S/C51H33N3.C27H20BN3O2.C24H17Br/c1-2-14-35(15-3-1)47-32-48(38-18-10-17-37(29-38)42-21-12-28-52-33-42)54-51(53-47)41-20-11-19-39(31-41)49-43-22-6-8-24-45(43)50(46-25-9-7-23-44(46)49)40-27-26-34-13-4-5-16-36(34)30-40;32-28(33)24-13-5-11-22(16-24)27-30-25(19-7-2-1-3-8-19)17-26(31-27)21-10-4-9-20(15-21)23-12-6-14-29-18-23;25-24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18/h1-33H;1-18,32-33H;1-3,5-9,11-15H,4,10H2
InChIKeyAHHXDROXQYMINS-UHFFFAOYSA-N
XLogP24.93
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001502.44
LogP ≤ 524.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

2-[4-(10-Bromoanthracen-9-yl)phenyl]-4,6-dipyridin-2-yl-1,3,5-triazine
CID 102088202
2-(2,3,4-Tripyridin-2-ylnaphthalen-1-yl)pyrimidine
CID 138982227
2-[2,3,4-Tris(4-methyl-2-pyridinyl)naphthalen-1-yl]pyrimidine
CID 138982232
2-[2-(4-Methyl-2-pyridinyl)-3-(5-methyl-2-pyridinyl)-4-(6-methyl-2-pyridinyl)naphthalen-1-yl]pyrimidine
CID 138982237
2-[6-[3-Bromo-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 140838697
2-[6-[3-Bromo-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-4,6-difluoropyrimidine
CID 140838914
4-(10-Bromo-anthracen-9-yl)-2-phenyl-6-pyridine-2-yl-pyrimidine
CID 23088516
4-(10-Bromoanthracen-9-yl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 23088561
4-(10-Phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
CID 58322580
4-Naphthalen-2-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
CID 58322587
4-Phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
CID 58322594
4-Naphthalen-1-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
CID 58322595

Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
The IUPAC name of 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid (CID 157115196) is 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid.
What is the SMILES notation for 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
The canonical SMILES for 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid is Brc1c2c(c(-c3ccc4ccccc4c3)c3ccccc13)CCC=C2.OB(O)c1cccc(-c2nc(-c3ccccc3)cc(-c3cccc(-c4cccnc4)c3)n2)c1.c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)n2)cc1.
What is the InChIKey of 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
The InChIKey is AHHXDROXQYMINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3.C27H20BN3O2.C24H17Br/c1-2-14-35(15-3-1)47-32-48(38-18-10-17-37(29-38)42-21-12-28-52-33-42)54-51(53-47)41-20-11-19-39(31-41)49-43-22-6-8-24-45(43)50(46-25-9-7-23-44(46)49)40-27-26-34-13-4-5-16-36(34)30-40;32-28(33)24-13-5-11-22(16-24)27-30-25(19-7-2-1-3-8-19)17-26(31-27)21-10-4-9-20(15-21)23-12-6-14-29-18-23;25-24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18/h1-33H;1-18,32-33H;1-3,5-9,11-15H,4,10H2.
What are the key properties of 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid has a molecular weight of 1502.44 g/mol, XLogP of 24.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-naphthalen-2-yl-1,2-dihydroanthracene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid is sourced from PubChem (CID 157115196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).