12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

C76H103BO2 — CID 159237294

About 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (PubChem CID 159237294) has the molecular formula C76H103BO2 and a molecular weight of 1059.47 g/mol. Its IUPAC name is 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
• PubChem CID: 159237294
• Molecular Formula: C76H103BO2
• Molecular Weight: 1059.47 g/mol
• Exact Mass: 1058.81
• IUPAC Name: 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccccc2)OC1(C)C.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3ccccc3-c3cc4c(cc32)-c2ccccc2C4(CCCCCCCC)CCCCCCCC)cc1
• InChI: InChI=1S/C64H86.C12H17BO2/c1-5-9-13-17-21-25-33-51-39-43-53(44-40-51)64(54-45-41-52(42-46-54)34-26-22-18-14-10-6-2)60-38-30-28-36-56(60)58-49-61-57(50-62(58)64)55-35-27-29-37-59(55)63(61,47-31-23-19-15-11-7-3)48-32-24-20-16-12-8-4;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h27-30,35-46,49-50H,5-26,31-34,47-48H2,1-4H3;5-9H,1-4H3
• InChIKey: KTQHNKGSFJUMBH-UHFFFAOYSA-N
• XLogP: 21.61
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.47
LogP ≤ 5	21.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?

The IUPAC name of 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (CID 159237294) is 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.

What is the SMILES notation for 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?

The canonical SMILES for 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2)OC1(C)C.CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)c3ccccc3-c3cc4c(cc32)-c2ccccc2C4(CCCCCCCC)CCCCCCCC)cc1.

What is the InChIKey of 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?

The InChIKey is KTQHNKGSFJUMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H86.C12H17BO2/c1-5-9-13-17-21-25-33-51-39-43-53(44-40-51)64(54-45-41-52(42-46-54)34-26-22-18-14-10-6-2)60-38-30-28-36-56(60)58-49-61-57(50-62(58)64)55-35-27-29-37-59(55)63(61,47-31-23-19-15-11-7-3)48-32-24-20-16-12-8-4;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h27-30,35-46,49-50H,5-26,31-34,47-48H2,1-4H3;5-9H,1-4H3.

What are the key properties of 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?

12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane has a molecular weight of 1059.47 g/mol, XLogP of 21.61, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159237294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).