lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C103H148B3Br2LiN4O10 — CID 159994793

About lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 159994793) has the molecular formula C103H148B3Br2LiN4O10 and a molecular weight of 1801.52 g/mol. Its IUPAC name is lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• PubChem CID: 159994793
• Molecular Formula: C103H148B3Br2LiN4O10
• Molecular Weight: 1801.52 g/mol
• Exact Mass: 1799.00
• IUPAC Name: lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
• SMILES: C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CCCCCCCCOc1ccc(-c2nc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3n2CCCCCCCC)cc1.CCCCCCCCOc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2CCCCCCCC)cc1.C[C-](C)C.[Li+]
• InChI: InChI=1S/C49H68B2N2O5.C37H44Br2N2O.C9H19BO3.C4H8O.C4H9.Li/c1-11-13-15-17-19-21-31-53-44-42-34-37(51-57-48(7,8)49(9,10)58-51)26-30-40(42)39-29-25-36(50-55-46(3,4)47(5,6)56-50)33-41(39)43(44)52-45(53)35-23-27-38(28-24-35)54-32-22-20-18-16-14-12-2;1-3-5-7-9-11-13-23-41-36-34-26-29(39)18-22-32(34)31-21-17-28(38)25-33(31)35(36)40-37(41)27-15-19-30(20-16-27)42-24-14-12-10-8-6-4-2;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1;1-4(2)3;/h23-30,33-34H,11-22,31-32H2,1-10H3;15-22,25-26H,3-14,23-24H2,1-2H3;7H,1-6H3;1-4H2;1-3H3;/q;;;;-1;+1
• InChIKey: OBHMKGOYDLGUHX-UHFFFAOYSA-N
• XLogP: 25.76
• TPSA: 127.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.52
LogP ≤ 5	25.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The IUPAC name of lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 159994793) is lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

What is the SMILES notation for lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The canonical SMILES for lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CCCCCCCCOc1ccc(-c2nc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c4ccc(B5OC(C)(C)C(C)(C)O5)cc4c3n2CCCCCCCC)cc1.CCCCCCCCOc1ccc(-c2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3n2CCCCCCCC)cc1.C[C-](C)C.[Li+].

What is the InChIKey of lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

The InChIKey is OBHMKGOYDLGUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68B2N2O5.C37H44Br2N2O.C9H19BO3.C4H8O.C4H9.Li/c1-11-13-15-17-19-21-31-53-44-42-34-37(51-57-48(7,8)49(9,10)58-51)26-30-40(42)39-29-25-36(50-55-46(3,4)47(5,6)56-50)33-41(39)43(44)52-45(53)35-23-27-38(28-24-35)54-32-22-20-18-16-14-12-2;1-3-5-7-9-11-13-23-41-36-34-26-29(39)18-22-32(34)31-21-17-28(38)25-33(31)35(36)40-37(41)27-15-19-30(20-16-27)42-24-14-12-10-8-6-4-2;1-7(2)11-10-12-8(3,4)9(5,6)13-10;1-2-4-5-3-1;1-4(2)3;/h23-30,33-34H,11-22,31-32H2,1-10H3;15-22,25-26H,3-14,23-24H2,1-2H3;7H,1-6H3;1-4H2;1-3H3;/q;;;;-1;+1.

What are the key properties of lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?

lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 1801.52 g/mol, XLogP of 25.76, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 159994793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).