2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid

C104H72BBrN14O2 — CID 157269754

IUPAC2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid
SMILESBrc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.C.OB(O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C51H31N7.C33H20BrN5.C18H13BN2O2.2CH4/c1-3-10-36(11-4-1)49-56-50(37-12-5-2-6-13-37)58-51(57-49)42-30-40(29-41(31-42)44-25-23-35-21-19-33-17-9-27-53-46(33)48(35)55-44)38-14-7-15-39(28-38)43-24-22-34-20-18-32-16-8-26-52-45(32)47(34)54-43;34-27-19-25(28-16-15-22-14-13-21-12-7-17-35-29(21)30(22)36-28)18-26(20-27)33-38-31(23-8-3-1-4-9-23)37-32(39-33)24-10-5-2-6-11-24;22-19(23)15-5-1-3-14(11-15)16-9-8-13-7-6-12-4-2-10-20-17(12)18(13)21-16;;/h1-31H;1-20H;1-11,22-23H;2*1H4
InChIKeyAYKAFPDYTYYTCY-UHFFFAOYSA-N
MW1640.53 g/mol
LogP23.87
Rot. Bonds12

About 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid

2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid (PubChem CID 157269754) has the molecular formula C104H72BBrN14O2 and a molecular weight of 1640.53 g/mol. Its IUPAC name is 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid
PubChem CID157269754
Molecular FormulaC104H72BBrN14O2
Molecular Weight1640.53 g/mol
Exact Mass1638.52
IUPAC Name2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid
SMILESBrc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.C.OB(O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C51H31N7.C33H20BrN5.C18H13BN2O2.2CH4/c1-3-10-36(11-4-1)49-56-50(37-12-5-2-6-13-37)58-51(57-49)42-30-40(29-41(31-42)44-25-23-35-21-19-33-17-9-27-53-46(33)48(35)55-44)38-14-7-15-39(28-38)43-24-22-34-20-18-32-16-8-26-52-45(32)47(34)54-43;34-27-19-25(28-16-15-22-14-13-21-12-7-17-35-29(21)30(22)36-28)18-26(20-27)33-38-31(23-8-3-1-4-9-23)37-32(39-33)24-10-5-2-6-11-24;22-19(23)15-5-1-3-14(11-15)16-9-8-13-7-6-12-4-2-10-20-17(12)18(13)21-16;;/h1-31H;1-20H;1-11,22-23H;2*1H4
InChIKeyAYKAFPDYTYYTCY-UHFFFAOYSA-N
XLogP23.87
TPSA220.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.53
LogP ≤ 523.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid with MolForge

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Related Compounds

5-[3-Fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-5-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484341
2-[3-Fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484350
2-[3-[4-(4-Fluorophenyl)-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484372
4-[3-Fluoro-5-[4-[3-fluoro-5-(1,10-phenanthrolin-4-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484376
3-[4-[4-(4-Fluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484381
3-[4-Fluoro-3-[4-[2-fluoro-5-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484385
3-[3-Fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484386
3-[4-[4-[3,5-Difluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
CID 137484387
5-[4-[4-(3,5-Difluorophenyl)-6-[4-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484389
5-[3-[4-(3,5-Difluorophenyl)-6-[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484390
2-[4-[4-[3,5-Difluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-difluorophenyl]-1,10-phenanthroline
CID 137484395
2-[3-Fluoro-4-[4-[2-fluoro-4-(1,10-phenanthrolin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484396

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid?
The IUPAC name of 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid (CID 157269754) is 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid.
What is the SMILES notation for 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid?
The canonical SMILES for 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid is Brc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.C.OB(O)c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1.
What is the InChIKey of 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid?
The InChIKey is AYKAFPDYTYYTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7.C33H20BrN5.C18H13BN2O2.2CH4/c1-3-10-36(11-4-1)49-56-50(37-12-5-2-6-13-37)58-51(57-49)42-30-40(29-41(31-42)44-25-23-35-21-19-33-17-9-27-53-46(33)48(35)55-44)38-14-7-15-39(28-38)43-24-22-34-20-18-32-16-8-26-52-45(32)47(34)54-43;34-27-19-25(28-16-15-22-14-13-21-12-7-17-35-29(21)30(22)36-28)18-26(20-27)33-38-31(23-8-3-1-4-9-23)37-32(39-33)24-10-5-2-6-11-24;22-19(23)15-5-1-3-14(11-15)16-9-8-13-7-6-12-4-2-10-20-17(12)18(13)21-16;;/h1-31H;1-20H;1-11,22-23H;2*1H4.
What are the key properties of 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid?
2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid has a molecular weight of 1640.53 g/mol, XLogP of 23.87, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;methane;[3-(1,10-phenanthrolin-2-yl)phenyl]boronic acid is sourced from PubChem (CID 157269754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).