bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane

C42H39BO — CID 140727622

About bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane

bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane (PubChem CID 140727622) has the molecular formula C42H39BO and a molecular weight of 570.59 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane.

Molecular Properties

• Compound Name: bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane
• PubChem CID: 140727622
• Molecular Formula: C42H39BO
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.31
• IUPAC Name: bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane
• SMILES: CC(C)(C)c1ccc(B(c2ccc(-c3ccc4c5c(cccc35)Oc3ccccc3-4)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C42H39BO/c1-41(2,3)29-16-22-32(23-17-29)43(33-24-18-30(19-25-33)42(4,5)6)31-20-14-28(15-21-31)34-26-27-37-35-10-7-8-12-38(35)44-39-13-9-11-36(34)40(37)39/h7-27H,1-6H3
• InChIKey: WVJNYRGBSDAGEX-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane?

The IUPAC name of bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane (CID 140727622) is bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane.

What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane?

The canonical SMILES for bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane is CC(C)(C)c1ccc(B(c2ccc(-c3ccc4c5c(cccc35)Oc3ccccc3-4)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane?

The InChIKey is WVJNYRGBSDAGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39BO/c1-41(2,3)29-16-22-32(23-17-29)43(33-24-18-30(19-25-33)42(4,5)6)31-20-14-28(15-21-31)34-26-27-37-35-10-7-8-12-38(35)44-39-13-9-11-36(34)40(37)39/h7-27H,1-6H3.

What are the key properties of bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane?

bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane has a molecular weight of 570.59 g/mol, XLogP of 9.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butylphenyl)-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]borane is sourced from PubChem (CID 140727622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).