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

C105H74B2Br3N13O4 — CID 158126242

IUPAC5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2cccnc2c2ncccc12.Brc1ccc(-c2cc3cccnc3c3ncccc23)cc1.CC1(C)OB(c2ccc(-c3cc4cccnc4c4ncccc34)cc2)OC1(C)C.OB(O)c1ccc(Br)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)n2)cc1
InChIInChI=1S/C45H27N7.C24H23BN2O2.C18H11BrN2.C12H7BrN2.C6H6BBrO2/c1-2-8-30(9-3-1)43-50-44(31-18-14-28(15-19-31)37-26-33-10-4-22-46-39(33)41-35(37)12-6-24-48-41)52-45(51-43)32-20-16-29(17-21-32)38-27-34-11-5-23-47-40(34)42-36(38)13-7-25-49-42;1-23(2)24(3,4)29-25(28-23)18-11-9-16(10-12-18)20-15-17-7-5-13-26-21(17)22-19(20)8-6-14-27-22;19-14-7-5-12(6-8-14)16-11-13-3-1-9-20-17(13)18-15(16)4-2-10-21-18;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;8-6-3-1-5(2-4-6)7(9)10/h1-27H;5-15H,1-4H3;1-11H;1-7H;1-4,9-10H
InChIKeyFSFBVRKWKNDSNH-UHFFFAOYSA-N
MW1843.17 g/mol
LogP24.04
Rot. Bonds9

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

5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 158126242) has the molecular formula C105H74B2Br3N13O4 and a molecular weight of 1843.17 g/mol. Its IUPAC name is 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
PubChem CID158126242
Molecular FormulaC105H74B2Br3N13O4
Molecular Weight1843.17 g/mol
Exact Mass1839.37
IUPAC Name5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc2cccnc2c2ncccc12.Brc1ccc(-c2cc3cccnc3c3ncccc23)cc1.CC1(C)OB(c2ccc(-c3cc4cccnc4c4ncccc34)cc2)OC1(C)C.OB(O)c1ccc(Br)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)n2)cc1
InChIInChI=1S/C45H27N7.C24H23BN2O2.C18H11BrN2.C12H7BrN2.C6H6BBrO2/c1-2-8-30(9-3-1)43-50-44(31-18-14-28(15-19-31)37-26-33-10-4-22-46-39(33)41-35(37)12-6-24-48-41)52-45(51-43)32-20-16-29(17-21-32)38-27-34-11-5-23-47-40(34)42-36(38)13-7-25-49-42;1-23(2)24(3,4)29-25(28-23)18-11-9-16(10-12-18)20-15-17-7-5-13-26-21(17)22-19(20)8-6-14-27-22;19-14-7-5-12(6-8-14)16-11-13-3-1-9-20-17(13)18-15(16)4-2-10-21-18;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;8-6-3-1-5(2-4-6)7(9)10/h1-27H;5-15H,1-4H3;1-11H;1-7H;1-4,9-10H
InChIKeyFSFBVRKWKNDSNH-UHFFFAOYSA-N
XLogP24.04
TPSA226.49 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001843.17
LogP ≤ 524.04
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 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (CID 158126242) is 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is Brc1cc2cccnc2c2ncccc12.Brc1ccc(-c2cc3cccnc3c3ncccc23)cc1.CC1(C)OB(c2ccc(-c3cc4cccnc4c4ncccc34)cc2)OC1(C)C.OB(O)c1ccc(Br)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)n2)cc1.
What is the InChIKey of 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is FSFBVRKWKNDSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7.C24H23BN2O2.C18H11BrN2.C12H7BrN2.C6H6BBrO2/c1-2-8-30(9-3-1)43-50-44(31-18-14-28(15-19-31)37-26-33-10-4-22-46-39(33)41-35(37)12-6-24-48-41)52-45(51-43)32-20-16-29(17-21-32)38-27-34-11-5-23-47-40(34)42-36(38)13-7-25-49-42;1-23(2)24(3,4)29-25(28-23)18-11-9-16(10-12-18)20-15-17-7-5-13-26-21(17)22-19(20)8-6-14-27-22;19-14-7-5-12(6-8-14)16-11-13-3-1-9-20-17(13)18-15(16)4-2-10-21-18;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;8-6-3-1-5(2-4-6)7(9)10/h1-27H;5-15H,1-4H3;1-11H;1-7H;1-4,9-10H.
What are the key properties of 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?
5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 1843.17 g/mol, XLogP of 24.04, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 158126242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).