4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane

C54H49BO2 — CID 66598646

About 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 66598646) has the molecular formula C54H49BO2 and a molecular weight of 740.80 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 66598646
• Molecular Formula: C54H49BO2
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.38
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane
• SMILES: CC(C)Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3c2ccc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccccc4-c4ccccc43)cc2)cc1
• InChI: InChI=1S/C54H49BO2/c1-35(2)33-36-19-21-37(22-20-36)39-25-32-47-48(34-39)43-13-7-8-16-46(43)51(47)38-23-26-40(27-24-38)54(49-17-11-9-14-44(49)45-15-10-12-18-50(45)54)41-28-30-42(31-29-41)55-56-52(3,4)53(5,6)57-55/h7-32,34-35,51H,33H2,1-6H3
• InChIKey: JKGPNSXJERWCHS-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.80
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane (CID 66598646) is 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane is CC(C)Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3c2ccc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c4ccccc4-c4ccccc43)cc2)cc1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is JKGPNSXJERWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49BO2/c1-35(2)33-36-19-21-37(22-20-36)39-25-32-47-48(34-39)43-13-7-8-16-46(43)51(47)38-23-26-40(27-24-38)54(49-17-11-9-14-44(49)45-15-10-12-18-50(45)54)41-28-30-42(31-29-41)55-56-52(3,4)53(5,6)57-55/h7-32,34-35,51H,33H2,1-6H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 740.80 g/mol, XLogP of 12.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[4-[9-[4-[3-[4-(2-methylpropyl)phenyl]-9H-fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 66598646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).