3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane

C78H88BN3O — CID 168994036

About 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane

3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane (PubChem CID 168994036) has the molecular formula C78H88BN3O and a molecular weight of 1094.39 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane.

Molecular Properties

• Compound Name: 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane
• PubChem CID: 168994036
• Molecular Formula: C78H88BN3O
• Molecular Weight: 1094.39 g/mol
• Exact Mass: 1093.70
• IUPAC Name: 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane
• SMILES: C=C/C=C(C(=C/C)\C(C=C)=C\C=C/C)/N(c1ccccc1)c1ccc2c(c1)N(c1ccc(-c3ccc4oc5ccccc5c4c3)cc1)c1cc(C(C)(C)C)cc(Nc3ccc(C(C)(C)CC)cc3)c1B2c1ccccc1.CC.CC.CCC
• InChI: InChI=1S/C71H68BN3O.C3H8.2C2H6/c1-11-16-26-49(13-3)59(14-4)64(25-12-2)74(56-29-21-18-22-30-56)58-42-43-62-65(48-58)75(57-40-33-50(34-41-57)51-35-44-68-61(45-51)60-31-23-24-32-67(60)76-68)66-47-53(70(6,7)8)46-63(69(66)72(62)54-27-19-17-20-28-54)73-55-38-36-52(37-39-55)71(9,10)15-5;1-3-2;2*1-2/h11-14,16-48,73H,2-3,15H2,1,4-10H3;3H2,1-2H3;2*1-2H3/b16-11-,49-26+,59-14-,64-25+
• InChIKey: BOBLDSQMJSTBSL-CALWEJQKSA-N
• XLogP: 21.59
• TPSA: 31.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.39
LogP ≤ 5	21.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane?

The IUPAC name of 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane (CID 168994036) is 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane.

What is the SMILES notation for 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane?

The canonical SMILES for 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane is C=C/C=C(C(=C/C)\C(C=C)=C\C=C/C)/N(c1ccccc1)c1ccc2c(c1)N(c1ccc(-c3ccc4oc5ccccc5c4c3)cc1)c1cc(C(C)(C)C)cc(Nc3ccc(C(C)(C)CC)cc3)c1B2c1ccccc1.CC.CC.CCC.

What is the InChIKey of 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane?

The InChIKey is BOBLDSQMJSTBSL-CALWEJQKSA-N. The full InChI is InChI=1S/C71H68BN3O.C3H8.2C2H6/c1-11-16-26-49(13-3)59(14-4)64(25-12-2)74(56-29-21-18-22-30-56)58-42-43-62-65(48-58)75(57-40-33-50(34-41-57)51-35-44-68-61(45-51)60-31-23-24-32-67(60)76-68)66-47-53(70(6,7)8)46-63(69(66)72(62)54-27-19-17-20-28-54)73-55-38-36-52(37-39-55)71(9,10)15-5;1-3-2;2*1-2/h11-14,16-48,73H,2-3,15H2,1,4-10H3;3H2,1-2H3;2*1-2H3/b16-11-,49-26+,59-14-,64-25+;;;.

What are the key properties of 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane?

3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane has a molecular weight of 1094.39 g/mol, XLogP of 21.59, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-(4-dibenzofuran-2-ylphenyl)-7-N-[(3E,5Z,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraen-4-yl]-1-N-[4-(2-methylbutan-2-yl)phenyl]-7-N,10-diphenylbenzo[b][1,4]benzazaborinine-1,7-diamine;ethane;propane is sourced from PubChem (CID 168994036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).