2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C131H94B2Br3N13O4 — CID 157102071

IUPAC2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.Brc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3ncccn3)cc2)OC1(C)C.OB(O)c1cc2ccccc2c2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C45H29N5.C35H22BrN3.C21H13Br2N3.C16H19BN2O2.C14H11BO2/c1-3-12-31(13-4-1)43-48-44(32-14-5-2-6-15-32)50-45(49-43)37-27-35(30-20-22-33(23-21-30)42-46-24-11-25-47-42)26-36(28-37)41-29-34-16-7-8-17-38(34)39-18-9-10-19-40(39)41;36-28-20-26(32-22-25-15-7-8-16-29(25)30-17-9-10-18-31(30)32)19-27(21-28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;1-15(2)16(3,4)21-17(20-15)13-8-6-12(7-9-13)14-18-10-5-11-19-14;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-29H;1-22H;1-13H;5-11H,1-4H3;1-9,16-17H
InChIKeyAFWMXHIBPZNHPK-UHFFFAOYSA-N
MW2175.62 g/mol
LogP31.09
Rot. Bonds16

About 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 157102071) has the molecular formula C131H94B2Br3N13O4 and a molecular weight of 2175.62 g/mol. Its IUPAC name is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID157102071
Molecular FormulaC131H94B2Br3N13O4
Molecular Weight2175.62 g/mol
Exact Mass2171.53
IUPAC Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.Brc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3ncccn3)cc2)OC1(C)C.OB(O)c1cc2ccccc2c2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C45H29N5.C35H22BrN3.C21H13Br2N3.C16H19BN2O2.C14H11BO2/c1-3-12-31(13-4-1)43-48-44(32-14-5-2-6-15-32)50-45(49-43)37-27-35(30-20-22-33(23-21-30)42-46-24-11-25-47-42)26-36(28-37)41-29-34-16-7-8-17-38(34)39-18-9-10-19-40(39)41;36-28-20-26(32-22-25-15-7-8-16-29(25)30-17-9-10-18-31(30)32)19-27(21-28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;1-15(2)16(3,4)21-17(20-15)13-8-6-12(7-9-13)14-18-10-5-11-19-14;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-29H;1-22H;1-13H;5-11H,1-4H3;1-9,16-17H
InChIKeyAFWMXHIBPZNHPK-UHFFFAOYSA-N
XLogP31.09
TPSA226.49 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002175.62
LogP ≤ 531.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine with MolForge

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Related Compounds

4-(4-Bromophenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine;phenanthren-9-ylboronic acid;4-(4-phenanthren-9-ylphenyl)-6-(3-phenylphenyl)-2-pyridin-3-ylpyrimidine
CID 157068329
4-(4-Bromophenyl)-6-[4-(4-bromophenyl)phenyl]-2-phenylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-1-ium;2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 157076766
8-(4-Bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157104554
2-[3-Bromo-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;(9,9-dimethylfluoren-2-yl)boronic acid;2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
CID 157114405
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
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
4-(3-Bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157195075
4-(4-Bromonaphthalen-1-yl)-2,6-diphenylpyrimidine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 157197087
2-[3,5-Bis(3-phenyl-5-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 157198267
9-Bromo-10-phenylanthracene;4-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
CID 157224024
5-Bromo-2-methylpyridine;2-[3-(6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157229402
CID 157295383
CID 157295383

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 157102071) is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Brc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.Brc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2ccc(-c3ncccn3)cc2)OC1(C)C.OB(O)c1cc2ccccc2c2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is AFWMXHIBPZNHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5.C35H22BrN3.C21H13Br2N3.C16H19BN2O2.C14H11BO2/c1-3-12-31(13-4-1)43-48-44(32-14-5-2-6-15-32)50-45(49-43)37-27-35(30-20-22-33(23-21-30)42-46-24-11-25-47-42)26-36(28-37)41-29-34-16-7-8-17-38(34)39-18-9-10-19-40(39)41;36-28-20-26(32-22-25-15-7-8-16-29(25)30-17-9-10-18-31(30)32)19-27(21-28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;1-15(2)16(3,4)21-17(20-15)13-8-6-12(7-9-13)14-18-10-5-11-19-14;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-29H;1-22H;1-13H;5-11H,1-4H3;1-9,16-17H.
What are the key properties of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 2175.62 g/mol, XLogP of 31.09, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;phenanthren-9-ylboronic acid;2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 157102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).