10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium

C64H73BN2O2+2 — CID 123931708

About 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium

10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium (PubChem CID 123931708) has the molecular formula C64H73BN2O2+2 and a molecular weight of 913.11 g/mol. Its IUPAC name is 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium
• PubChem CID: 123931708
• Molecular Formula: C64H73BN2O2+2
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.58
• IUPAC Name: 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium
• SMILES: CCC1(CC2C[n+]3ccccc3-c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)cc2-c2cccc[n+]2C1(C)CC
• InChI: InChI=1S/C64H73BN2O2/c1-14-63(13)64(15-2,41-49-42-66-34-18-16-20-57(66)54-40-52(31-32-53(49)54)65-68-61(9,10)62(11,12)69-65)56-33-26-45(39-55(56)58-21-17-19-35-67(58)63)48-37-46(43-22-27-50(28-23-43)59(3,4)5)36-47(38-48)44-24-29-51(30-25-44)60(6,7)8/h16-40,49H,14-15,41-42H2,1-13H3/q+2
• InChIKey: MFPVIJTXDXKFMV-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 26.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium?

The IUPAC name of 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium (CID 123931708) is 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium.

What is the SMILES notation for 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium?

The canonical SMILES for 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium is CCC1(CC2C[n+]3ccccc3-c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccc(-c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)cc2-c2cccc[n+]2C1(C)CC.

What is the InChIKey of 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium?

The InChIKey is MFPVIJTXDXKFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73BN2O2/c1-14-63(13)64(15-2,41-49-42-66-34-18-16-20-57(66)54-40-52(31-32-53(49)54)65-68-61(9,10)62(11,12)69-65)56-33-26-45(39-55(56)58-21-17-19-35-67(58)63)48-37-46(43-22-27-50(28-23-43)59(3,4)5)36-47(38-48)44-24-29-51(30-25-44)60(6,7)8/h16-40,49H,14-15,41-42H2,1-13H3/q+2.

What are the key properties of 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium?

10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium has a molecular weight of 913.11 g/mol, XLogP of 14.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3,5-bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123931708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).