3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione

C48H38BBrN6O6 — CID 159102893

IUPAC3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
SMILESBrc1cnc2c(ccc3cccnc32)c1.CN1C(=O)c2ccc(-c3cnc4c(ccc5cccnc54)c3)cc2C1=O.CN1C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O
InChIInChI=1S/C21H13N3O2.C15H18BNO4.C12H7BrN2/c1-24-20(25)16-7-6-13(10-17(16)21(24)26)15-9-14-5-4-12-3-2-8-22-18(12)19(14)23-11-15;1-14(2)15(3,4)21-16(20-14)9-6-7-10-11(8-9)13(19)17(5)12(10)18;13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h2-11H,1H3;6-8H,1-5H3;1-7H
InChIKeyKDMUILROYRGVIR-UHFFFAOYSA-N
MW885.58 g/mol
LogP8.43
Rot. Bonds2

About 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione

3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione (PubChem CID 159102893) has the molecular formula C48H38BBrN6O6 and a molecular weight of 885.58 g/mol. Its IUPAC name is 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
PubChem CID159102893
Molecular FormulaC48H38BBrN6O6
Molecular Weight885.58 g/mol
Exact Mass884.21
IUPAC Name3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
SMILESBrc1cnc2c(ccc3cccnc32)c1.CN1C(=O)c2ccc(-c3cnc4c(ccc5cccnc54)c3)cc2C1=O.CN1C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O
InChIInChI=1S/C21H13N3O2.C15H18BNO4.C12H7BrN2/c1-24-20(25)16-7-6-13(10-17(16)21(24)26)15-9-14-5-4-12-3-2-8-22-18(12)19(14)23-11-15;1-14(2)15(3,4)21-16(20-14)9-6-7-10-11(8-9)13(19)17(5)12(10)18;13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h2-11H,1H3;6-8H,1-5H3;1-7H
InChIKeyKDMUILROYRGVIR-UHFFFAOYSA-N
XLogP8.43
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.58
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 163836148
3-bromo-1,10-phenanthroline;ruthenium
CID 59061228
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 58340445
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
2-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 154660215
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-1,10-phenanthroline
CID 154660217
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
8-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 162398687
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843
2-(aminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
CID 152791967
4-bromo-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 162132774
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine
CID 58516857

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione?
The IUPAC name of 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione (CID 159102893) is 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione is Brc1cnc2c(ccc3cccnc32)c1.CN1C(=O)c2ccc(-c3cnc4c(ccc5cccnc54)c3)cc2C1=O.CN1C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O.
What is the InChIKey of 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione?
The InChIKey is KDMUILROYRGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2.C15H18BNO4.C12H7BrN2/c1-24-20(25)16-7-6-13(10-17(16)21(24)26)15-9-14-5-4-12-3-2-8-22-18(12)19(14)23-11-15;1-14(2)15(3,4)21-16(20-14)9-6-7-10-11(8-9)13(19)17(5)12(10)18;13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h2-11H,1H3;6-8H,1-5H3;1-7H.
What are the key properties of 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione?
3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione has a molecular weight of 885.58 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,10-phenanthroline;2-methyl-5-(1,10-phenanthrolin-3-yl)isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 159102893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).