4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane

C44H35BO2 — CID 149018702

About 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane (PubChem CID 149018702) has the molecular formula C44H35BO2 and a molecular weight of 606.57 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
• PubChem CID: 149018702
• Molecular Formula: C44H35BO2
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.27
• IUPAC Name: 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C
• InChI: InChI=1S/C44H35BO2/c1-43(2)44(3,4)47-45(46-43)37-27-26-36-39-34(37)24-15-25-35(39)41-38(29-18-9-6-10-19-29)32-22-13-14-23-33(32)40(42(36)41)31-21-12-11-20-30(31)28-16-7-5-8-17-28/h5-27H,1-4H3
• InChIKey: QDAYAJGMJVSLPX-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	10.94
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-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane (CID 149018702) is 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3-c3ccccc3)c3ccccc3c2-c2ccccc2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane?

The InChIKey is QDAYAJGMJVSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BO2/c1-43(2)44(3,4)47-45(46-43)37-27-26-36-39-34(37)24-15-25-35(39)41-38(29-18-9-6-10-19-29)32-22-13-14-23-33(32)40(42(36)41)31-21-12-11-20-30(31)28-16-7-5-8-17-28/h5-27H,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane has a molecular weight of 606.57 g/mol, XLogP of 10.94, 4 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-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 149018702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).