21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene

C56H41BN2O — CID 163724945

About 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene

21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene (PubChem CID 163724945) has the molecular formula C56H41BN2O and a molecular weight of 768.77 g/mol. Its IUPAC name is 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene.

Molecular Properties

• Compound Name: 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene
• PubChem CID: 163724945
• Molecular Formula: C56H41BN2O
• Molecular Weight: 768.77 g/mol
• Exact Mass: 768.33
• IUPAC Name: 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene
• SMILES: C1=CC(N2c3ccccc3B3c4cc(-c5ccc6c(c5)oc5ccccc56)cc5c4N(c4cccc2c43)C2CC=C(C3C=CC4=C(CCc6ccccc64)C3)C=C52)=CCC1
• InChI: InChI=1S/C56H41BN2O/c1-2-12-40(13-3-1)58-50-17-8-7-16-47(50)57-48-32-39(37-24-27-44-43-15-6-9-20-53(43)60-54(44)33-37)31-46-45-30-36(25-28-49(45)59(56(46)48)52-19-10-18-51(58)55(52)57)35-23-26-42-38(29-35)22-21-34-11-4-5-14-41(34)42/h2,4-20,23-27,30-33,35,49H,1,3,21-22,28-29H2
• InChIKey: KUTKMUKQBHATRU-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene?

The IUPAC name of 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene (CID 163724945) is 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene.

What is the SMILES notation for 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene?

The canonical SMILES for 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene is C1=CC(N2c3ccccc3B3c4cc(-c5ccc6c(c5)oc5ccccc56)cc5c4N(c4cccc2c43)C2CC=C(C3C=CC4=C(CCc6ccccc64)C3)C=C52)=CCC1.

What is the InChIKey of 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene?

The InChIKey is KUTKMUKQBHATRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2O/c1-2-12-40(13-3-1)58-50-17-8-7-16-47(50)57-48-32-39(37-24-27-44-43-15-6-9-20-53(43)60-54(44)33-37)31-46-45-30-36(25-28-49(45)59(56(46)48)52-19-10-18-51(58)55(52)57)35-23-26-42-38(29-35)22-21-34-11-4-5-14-41(34)42/h2,4-20,23-27,30-33,35,49H,1,3,21-22,28-29H2.

What are the key properties of 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene?

21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene has a molecular weight of 768.77 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene is sourced from PubChem (CID 163724945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).