2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione

C60H46BBrN6O6 — CID 159786765

IUPAC2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.CN1C(=O)c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc2C1=O.CN1C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O
InChIInChI=1S/C27H17N3O2.C18H11BrN2.C15H18BNO4/c1-30-26(31)21-12-10-20(15-22(21)27(30)32)16-4-6-17(7-5-16)23-13-11-19-9-8-18-3-2-14-28-24(18)25(19)29-23;19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;1-14(2)15(3,4)21-16(20-14)9-6-7-10-11(8-9)13(19)17(5)12(10)18/h2-15H,1H3;1-11H;6-8H,1-5H3
InChIKeyNIAWPMZSUHFOND-UHFFFAOYSA-N
MW1037.78 g/mol
LogP11.77
Rot. Bonds4

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

2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione (PubChem CID 159786765) has the molecular formula C60H46BBrN6O6 and a molecular weight of 1037.78 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]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 Name2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
PubChem CID159786765
Molecular FormulaC60H46BBrN6O6
Molecular Weight1037.78 g/mol
Exact Mass1036.28
IUPAC Name2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
SMILESBrc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.CN1C(=O)c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc2C1=O.CN1C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O
InChIInChI=1S/C27H17N3O2.C18H11BrN2.C15H18BNO4/c1-30-26(31)21-12-10-20(15-22(21)27(30)32)16-4-6-17(7-5-16)23-13-11-19-9-8-18-3-2-14-28-24(18)25(19)29-23;19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;1-14(2)15(3,4)21-16(20-14)9-6-7-10-11(8-9)13(19)17(5)12(10)18/h2-15H,1H3;1-11H;6-8H,1-5H3
InChIKeyNIAWPMZSUHFOND-UHFFFAOYSA-N
XLogP11.77
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.78
LogP ≤ 511.77
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]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 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione (CID 159786765) is 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]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 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]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 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione is Brc1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.CN1C(=O)c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc2C1=O.CN1C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O.
What is the InChIKey of 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]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 NIAWPMZSUHFOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O2.C18H11BrN2.C15H18BNO4/c1-30-26(31)21-12-10-20(15-22(21)27(30)32)16-4-6-17(7-5-16)23-13-11-19-9-8-18-3-2-14-28-24(18)25(19)29-23;19-15-8-5-12(6-9-15)16-10-7-14-4-3-13-2-1-11-20-17(13)18(14)21-16;1-14(2)15(3,4)21-16(20-14)9-6-7-10-11(8-9)13(19)17(5)12(10)18/h2-15H,1H3;1-11H;6-8H,1-5H3.
What are the key properties of 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]isoindole-1,3-dione;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione?
2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]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 1037.78 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,10-phenanthroline;2-methyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]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 159786765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).