2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane

C58H72B2O6 — CID 102482421

About 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane

2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane (PubChem CID 102482421) has the molecular formula C58H72B2O6 and a molecular weight of 886.83 g/mol. Its IUPAC name is 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 102482421
• Molecular Formula: C58H72B2O6
• Molecular Weight: 886.83 g/mol
• Exact Mass: 886.55
• IUPAC Name: 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
• SMILES: CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3(c4ccc(OCC(C)CC)c(OCC(C)CC)c4)c4cc(B5OCCO5)ccc4-c4ccc(B5OCCO5)cc43)cc21
• InChI: InChI=1S/C58H72B2O6/c1-7-11-13-17-29-57(30-18-14-12-8-2)51-20-16-15-19-47(51)48-25-21-43(35-52(48)57)58(44-22-28-55(61-39-41(5)9-3)56(36-44)62-40-42(6)10-4)53-37-45(59-63-31-32-64-59)23-26-49(53)50-27-24-46(38-54(50)58)60-65-33-34-66-60/h15-16,19-28,35-38,41-42H,7-14,17-18,29-34,39-40H2,1-6H3
• InChIKey: GGUZJTRZHWPUJW-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.83
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane (CID 102482421) is 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3(c4ccc(OCC(C)CC)c(OCC(C)CC)c4)c4cc(B5OCCO5)ccc4-c4ccc(B5OCCO5)cc43)cc21.

What is the InChIKey of 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?

The InChIKey is GGUZJTRZHWPUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72B2O6/c1-7-11-13-17-29-57(30-18-14-12-8-2)51-20-16-15-19-47(51)48-25-21-43(35-52(48)57)58(44-22-28-55(61-39-41(5)9-3)56(36-44)62-40-42(6)10-4)53-37-45(59-63-31-32-64-59)23-26-49(53)50-27-24-46(38-54(50)58)60-65-33-34-66-60/h15-16,19-28,35-38,41-42H,7-14,17-18,29-34,39-40H2,1-6H3.

What are the key properties of 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?

2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 886.83 g/mol, XLogP of 12.59, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102482421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).