2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C104H68BBrN6O4 — CID 157226146

IUPAC2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cc2c(c3oc4ccccc4c13)-c1ccccc1C2(c1ccccc1)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(c6oc7ccccc7c46)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C52H33N3O.C31H21BO3.C21H14BrN3/c1-5-18-34(19-6-1)49-53-50(35-20-7-2-8-21-35)55-51(54-49)37-23-17-22-36(32-37)42-33-44-47(48-46(42)41-29-14-16-31-45(41)56-48)40-28-13-15-30-43(40)52(44,38-24-9-3-10-25-38)39-26-11-4-12-27-39;33-32(34)26-19-25-28(30-29(26)23-16-8-10-18-27(23)35-30)22-15-7-9-17-24(22)31(25,20-11-3-1-4-12-20)21-13-5-2-6-14-21;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-33H;1-19,33-34H;1-14H
InChIKeyATOCVDRTPCAFKF-UHFFFAOYSA-N
MW1556.44 g/mol
LogP24.07
Rot. Bonds12

About 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 157226146) has the molecular formula C104H68BBrN6O4 and a molecular weight of 1556.44 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID157226146
Molecular FormulaC104H68BBrN6O4
Molecular Weight1556.44 g/mol
Exact Mass1554.46
IUPAC Name2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cc2c(c3oc4ccccc4c13)-c1ccccc1C2(c1ccccc1)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(c6oc7ccccc7c46)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C52H33N3O.C31H21BO3.C21H14BrN3/c1-5-18-34(19-6-1)49-53-50(35-20-7-2-8-21-35)55-51(54-49)37-23-17-22-36(32-37)42-33-44-47(48-46(42)41-29-14-16-31-45(41)56-48)40-28-13-15-30-43(40)52(44,38-24-9-3-10-25-38)39-26-11-4-12-27-39;33-32(34)26-19-25-28(30-29(26)23-16-8-10-18-27(23)35-30)22-15-7-9-17-24(22)31(25,20-11-3-1-4-12-20)21-13-5-2-6-14-21;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-33H;1-19,33-34H;1-14H
InChIKeyATOCVDRTPCAFKF-UHFFFAOYSA-N
XLogP24.07
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001556.44
LogP ≤ 524.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-yl-1,3,5-triazine
CID 122627070
2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 160834708
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-diphenyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenyl-1,3,5-triazine
CID 176587134
2-dibenzofuran-4-yl-4-phenyl-6-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]-1,3,5-triazine
CID 146367964
2-dibenzofuran-1-yl-4-[8-[3-[4-(9,9-diphenylfluoren-4-yl)phenyl]phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 146651227
4-(4-dibenzofuran-1-ylphenyl)-6-[3-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602956
2,4-di(dibenzofuran-1-yl)-6-[8-[3-(9,9-diphenylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002837
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171602100
2-[8-(9,9-diphenylfluoren-4-yl)dibenzofuran-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153368921
2-[3-(15,15-diphenyl-10-oxaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaen-12-yl)phenyl]-4,6-diphenylpyrimidine
CID 140939391
2-[8-(9,9-diphenylfluoren-4-yl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166002825
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648601

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 157226146) is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cc2c(c3oc4ccccc4c13)-c1ccccc1C2(c1ccccc1)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c(c6oc7ccccc7c46)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is ATOCVDRTPCAFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O.C31H21BO3.C21H14BrN3/c1-5-18-34(19-6-1)49-53-50(35-20-7-2-8-21-35)55-51(54-49)37-23-17-22-36(32-37)42-33-44-47(48-46(42)41-29-14-16-31-45(41)56-48)40-28-13-15-30-43(40)52(44,38-24-9-3-10-25-38)39-26-11-4-12-27-39;33-32(34)26-19-25-28(30-29(26)23-16-8-10-18-27(23)35-30)22-15-7-9-17-24(22)31(25,20-11-3-1-4-12-20)21-13-5-2-6-14-21;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-33H;1-19,33-34H;1-14H.
What are the key properties of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1556.44 g/mol, XLogP of 24.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)boronic acid;2-[3-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-5-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 157226146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).