2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid

C99H68BBr2N9O2 — CID 159587415

IUPAC2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid
SMILESBrc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1.OB(O)c1ccc(-c2ccccc2)nc1.c1ccc(-c2cc(-c3ccc(-c4ccccc4)nc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)nc5)c4)n3)c2)cc1
InChIInChI=1S/C55H37N5.C33H21Br2N3.C11H10BNO2/c1-6-16-38(17-7-1)45-30-47(43-26-28-51(56-36-43)40-20-10-3-11-21-40)34-49(32-45)54-58-53(42-24-14-5-15-25-42)59-55(60-54)50-33-46(39-18-8-2-9-19-39)31-48(35-50)44-27-29-52(57-37-44)41-22-12-4-13-23-41;34-29-18-25(22-10-4-1-5-11-22)16-27(20-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(19-30(35)21-28)23-12-6-2-7-13-23;14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-37H;1-21H;1-8,14-15H
InChIKeyMJUIZWMCALQLTR-UHFFFAOYSA-N
MW1586.31 g/mol
LogP23.82
Rot. Bonds16

About 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid

2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid (PubChem CID 159587415) has the molecular formula C99H68BBr2N9O2 and a molecular weight of 1586.31 g/mol. Its IUPAC name is 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid
PubChem CID159587415
Molecular FormulaC99H68BBr2N9O2
Molecular Weight1586.31 g/mol
Exact Mass1583.40
IUPAC Name2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid
SMILESBrc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1.OB(O)c1ccc(-c2ccccc2)nc1.c1ccc(-c2cc(-c3ccc(-c4ccccc4)nc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)nc5)c4)n3)c2)cc1
InChIInChI=1S/C55H37N5.C33H21Br2N3.C11H10BNO2/c1-6-16-38(17-7-1)45-30-47(43-26-28-51(56-36-43)40-20-10-3-11-21-40)34-49(32-45)54-58-53(42-24-14-5-15-25-42)59-55(60-54)50-33-46(39-18-8-2-9-19-39)31-48(35-50)44-27-29-52(57-37-44)41-22-12-4-13-23-41;34-29-18-25(22-10-4-1-5-11-22)16-27(20-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(19-30(35)21-28)23-12-6-2-7-13-23;14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-37H;1-21H;1-8,14-15H
InChIKeyMJUIZWMCALQLTR-UHFFFAOYSA-N
XLogP23.82
TPSA156.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.31
LogP ≤ 523.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid with MolForge

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Related Compounds

4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-phenylpyrimidine
CID 89441393
2-Phenyl-4,6-bis(3,5-dipyridylphenyl)pyrimidine
CID 101791711
2,4-Bis(3,5-di-4-pyridinylphenyl)-6-phenyl-1,3,5-triazine
CID 102220863
4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-(pyridin-3-yl)pyrimidine
CID 102345540
2,4,6-Tris(3'-(pyridin-3-yl)-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
CID 117829609
2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
(5-Bromo-2-pyridinyl)-tributylstannane;bis(5-(5-bromo-2-pyridinyl)-2-(trifluoromethyl)pyrimidine);2,5-dibromopyridine;dichloropalladium;[2,6-di(propan-2-yl)phenyl]boronic acid;5-[5-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;palladium;hexakis(triphenylphosphane)
CID 157561506
4,6-bis[(3-methylphenyl)methyl]-N-pyridin-2-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine;N-(4-bromophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine;N-(3,5-dimethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 160013909
(4-Bromo-2-pyridinyl)-tributylstannane;bis(5-(4-bromo-2-pyridinyl)-2-(trifluoromethyl)pyrimidine);2,4-dibromopyridine;dichloropalladium;[2,6-di(propan-2-yl)phenyl]boronic acid;5-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;palladium;hexakis(triphenylphosphane)
CID 161097469
2-[4-(10-Bromoanthracen-9-yl)phenyl]-4,6-dipyridin-2-yl-1,3,5-triazine
CID 102088202
2,4,6-Tris(2,3,4,5-tetrapyridin-2-ylphenyl)-1,3,5-triazine
CID 23597794

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid?
The IUPAC name of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid (CID 159587415) is 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid.
What is the SMILES notation for 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid?
The canonical SMILES for 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid is Brc1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1.OB(O)c1ccc(-c2ccccc2)nc1.c1ccc(-c2cc(-c3ccc(-c4ccccc4)nc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)nc5)c4)n3)c2)cc1.
What is the InChIKey of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid?
The InChIKey is MJUIZWMCALQLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N5.C33H21Br2N3.C11H10BNO2/c1-6-16-38(17-7-1)45-30-47(43-26-28-51(56-36-43)40-20-10-3-11-21-40)34-49(32-45)54-58-53(42-24-14-5-15-25-42)59-55(60-54)50-33-46(39-18-8-2-9-19-39)31-48(35-50)44-27-29-52(57-37-44)41-22-12-4-13-23-41;34-29-18-25(22-10-4-1-5-11-22)16-27(20-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(19-30(35)21-28)23-12-6-2-7-13-23;14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-37H;1-21H;1-8,14-15H.
What are the key properties of 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid?
2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid has a molecular weight of 1586.31 g/mol, XLogP of 23.82, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-bromo-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(6-phenyl-3-pyridinyl)phenyl]-1,3,5-triazine;(6-phenyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 159587415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).