5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane

C61H56BN3O — CID 168994077

About 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane

5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane (PubChem CID 168994077) has the molecular formula C61H56BN3O and a molecular weight of 857.95 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane
• PubChem CID: 168994077
• Molecular Formula: C61H56BN3O
• Molecular Weight: 857.95 g/mol
• Exact Mass: 857.45
• IUPAC Name: 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(C4=CCCC=C4)c4ccccc4)ccc3B(c3ccccc3)c3c(Nc4ccc(-c5cccc6oc7ccccc7c56)cc4)cccc32)cc1.CCC
• InChI: InChI=1S/C58H48BN3O.C3H8/c1-58(2,3)41-31-35-46(36-32-41)62-52-26-16-25-51(60-43-33-29-40(30-34-43)48-24-15-28-55-56(48)49-23-13-14-27-54(49)63-55)57(52)59(42-17-7-4-8-18-42)50-38-37-47(39-53(50)62)61(44-19-9-5-10-20-44)45-21-11-6-12-22-45;1-3-2/h4-5,7-11,13-39,60H,6,12H2,1-3H3;3H2,1-2H3
• InChIKey: PTMUSNRYHXSUSS-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 31.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.95
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane?

The IUPAC name of 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane (CID 168994077) is 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane.

What is the SMILES notation for 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane?

The canonical SMILES for 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane is CC(C)(C)c1ccc(N2c3cc(N(C4=CCCC=C4)c4ccccc4)ccc3B(c3ccccc3)c3c(Nc4ccc(-c5cccc6oc7ccccc7c56)cc4)cccc32)cc1.CCC.

What is the InChIKey of 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane?

The InChIKey is PTMUSNRYHXSUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48BN3O.C3H8/c1-58(2,3)41-31-35-46(36-32-41)62-52-26-16-25-51(60-43-33-29-40(30-34-43)48-24-15-28-55-56(48)49-23-13-14-27-54(49)63-55)57(52)59(42-17-7-4-8-18-42)50-38-37-47(39-53(50)62)61(44-19-9-5-10-20-44)45-21-11-6-12-22-45;1-3-2/h4-5,7-11,13-39,60H,6,12H2,1-3H3;3H2,1-2H3.

What are the key properties of 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane?

5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane has a molecular weight of 857.95 g/mol, XLogP of 15.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-3-N-cyclohexa-1,5-dien-1-yl-9-N-(4-dibenzofuran-1-ylphenyl)-3-N,10-diphenylbenzo[b][1,4]benzazaborinine-3,9-diamine;propane is sourced from PubChem (CID 168994077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).