4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane

C36H29BO3 — CID 123487780

About 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane (PubChem CID 123487780) has the molecular formula C36H29BO3 and a molecular weight of 520.44 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• PubChem CID: 123487780
• Molecular Formula: C36H29BO3
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc23)OC1(C)C
• InChI: InChI=1S/C36H29BO3/c1-35(2)36(3,4)40-37(39-35)34-28-15-7-5-13-24(28)32(25-14-6-8-16-29(25)34)27-21-20-26-22-12-9-10-18-30(22)38-31-19-11-17-23(27)33(26)31/h5-21H,1-4H3
• InChIKey: FGNOFIXZWFUHEO-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane (CID 123487780) is 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2c3ccccc3c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc23)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

The InChIKey is FGNOFIXZWFUHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BO3/c1-35(2)36(3,4)40-37(39-35)34-28-15-7-5-13-24(28)32(25-14-6-8-16-29(25)34)27-21-20-26-22-12-9-10-18-30(22)38-31-19-11-17-23(27)33(26)31/h5-21H,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane has a molecular weight of 520.44 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123487780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).