9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid

C92H62BBrN8O2 — CID 157192460

IUPAC9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
SMILESBrc1c2ccccc2c(-c2ccccc2)c2ccccc12.OB(O)c1cccc(-c2nc(-c3cccnc3)cc(-c3cccc(-c4cccnc4)c3)n2)c1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4nc(-c5cccc(-c6cccnc6)c5)cc(-c5ccccn5)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C46H30N4.C26H19BN4O2.C20H13Br/c1-2-13-31(14-3-1)44-37-20-4-6-22-39(37)45(40-23-7-5-21-38(40)44)34-17-11-18-35(28-34)46-49-42(29-43(50-46)41-24-8-9-26-48-41)33-16-10-15-32(27-33)36-19-12-25-47-30-36;32-27(33)23-10-2-7-20(14-23)26-30-24(15-25(31-26)22-9-4-12-29-17-22)19-6-1-5-18(13-19)21-8-3-11-28-16-21;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-30H;1-17,32-33H;1-13H
InChIKeyAPVZHFMWFGGJNH-UHFFFAOYSA-N
MW1402.28 g/mol
LogP21.61
Rot. Bonds12

About 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid

9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid (PubChem CID 157192460) has the molecular formula C92H62BBrN8O2 and a molecular weight of 1402.28 g/mol. Its IUPAC name is 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
PubChem CID157192460
Molecular FormulaC92H62BBrN8O2
Molecular Weight1402.28 g/mol
Exact Mass1400.43
IUPAC Name9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
SMILESBrc1c2ccccc2c(-c2ccccc2)c2ccccc12.OB(O)c1cccc(-c2nc(-c3cccnc3)cc(-c3cccc(-c4cccnc4)c3)n2)c1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4nc(-c5cccc(-c6cccnc6)c5)cc(-c5ccccn5)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C46H30N4.C26H19BN4O2.C20H13Br/c1-2-13-31(14-3-1)44-37-20-4-6-22-39(37)45(40-23-7-5-21-38(40)44)34-17-11-18-35(28-34)46-49-42(29-43(50-46)41-24-8-9-26-48-41)33-16-10-15-32(27-33)36-19-12-25-47-30-36;32-27(33)23-10-2-7-20(14-23)26-30-24(15-25(31-26)22-9-4-12-29-17-22)19-6-1-5-18(13-19)21-8-3-11-28-16-21;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-30H;1-17,32-33H;1-13H
InChIKeyAPVZHFMWFGGJNH-UHFFFAOYSA-N
XLogP21.61
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001402.28
LogP ≤ 521.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 118314136
4-pyridin-2-yl-2-pyridin-3-yl-6-[3-[3-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]phenyl]pyrimidine
CID 163783283
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619
2,4,6-tris[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 176586529
4-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 118313935
2-(3-phenylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)-1,3,5-triazine;2-(3-phenylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)-1,3,5-triazine;2,4,6-tris(3-pyridin-2-ylphenyl)-1,3,5-triazine
CID 158115571
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 129084345
1-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-phenylbenzo[f]quinoline;1-[4-[4-(4,6-dipyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline;1-[4-[4-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline;3-phenyl-1-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]benzo[f]quinoline
CID 160543284
4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314097
[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]boronic acid
CID 156900610
2-methyl-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-methyl-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 162225760

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
The IUPAC name of 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid (CID 157192460) is 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid.
What is the SMILES notation for 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
The canonical SMILES for 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid is Brc1c2ccccc2c(-c2ccccc2)c2ccccc12.OB(O)c1cccc(-c2nc(-c3cccnc3)cc(-c3cccc(-c4cccnc4)c3)n2)c1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4nc(-c5cccc(-c6cccnc6)c5)cc(-c5ccccn5)n4)c3)c3ccccc23)cc1.
What is the InChIKey of 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
The InChIKey is APVZHFMWFGGJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4.C26H19BN4O2.C20H13Br/c1-2-13-31(14-3-1)44-37-20-4-6-22-39(37)45(40-23-7-5-21-38(40)44)34-17-11-18-35(28-34)46-49-42(29-43(50-46)41-24-8-9-26-48-41)33-16-10-15-32(27-33)36-19-12-25-47-30-36;32-27(33)23-10-2-7-20(14-23)26-30-24(15-25(31-26)22-9-4-12-29-17-22)19-6-1-5-18(13-19)21-8-3-11-28-16-21;21-20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20/h1-30H;1-17,32-33H;1-13H.
What are the key properties of 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid?
9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid has a molecular weight of 1402.28 g/mol, XLogP of 21.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid is sourced from PubChem (CID 157192460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).