8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene

C144H87B3N6O2S — CID 159904991

About 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene

8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene (PubChem CID 159904991) has the molecular formula C144H87B3N6O2S and a molecular weight of 1997.82 g/mol. Its IUPAC name is 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene.

Molecular Properties

• Compound Name: 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
• PubChem CID: 159904991
• Molecular Formula: C144H87B3N6O2S
• Molecular Weight: 1997.82 g/mol
• Exact Mass: 1996.69
• IUPAC Name: 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
• SMILES: c1ccc(-c2cccc(N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6ccc7oc8ccccc8c7c6)ccc3N4c3ccccc3-5)c2)cc1.c1ccc(-c2cccc(N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6cccc7c6oc6ccccc67)ccc3N4c3ccccc3-5)c2)cc1.c1ccc(-c2cccc(N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6cccc7c6sc6ccccc67)ccc3N4c3ccccc3-5)c2)cc1
• InChI: InChI=1S/2C48H29BN2O.C48H29BN2S/c1-2-12-30(13-3-1)31-14-8-15-33(28-31)50-43-23-10-19-37-35-16-4-6-22-41(35)51-42-27-26-32(29-40(42)38-20-11-24-44(50)47(38)49(51)46(37)43)34-18-9-21-39-36-17-5-7-25-45(36)52-48(34)39;1-2-11-30(12-3-1)31-13-8-14-34(27-31)50-43-20-9-17-37-35-15-4-6-19-41(35)51-42-25-23-32(28-39(42)38-18-10-21-44(50)48(38)49(51)47(37)43)33-24-26-46-40(29-33)36-16-5-7-22-45(36)52-46;1-2-12-30(13-3-1)31-14-8-15-33(28-31)50-43-23-10-19-37-35-16-4-6-22-41(35)51-42-27-26-32(29-40(42)38-20-11-24-44(50)47(38)49(51)46(37)43)34-18-9-21-39-36-17-5-7-25-45(36)52-48(34)39/h3*1-29H
• InChIKey: NWLLMDWGMTVPQU-UHFFFAOYSA-N
• XLogP: 35.29
• TPSA: 45.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1997.82
LogP ≤ 5	35.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

The IUPAC name of 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene (CID 159904991) is 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene.

What is the SMILES notation for 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

The canonical SMILES for 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene is c1ccc(-c2cccc(N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6ccc7oc8ccccc8c7c6)ccc3N4c3ccccc3-5)c2)cc1.c1ccc(-c2cccc(N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6cccc7c6oc6ccccc67)ccc3N4c3ccccc3-5)c2)cc1.c1ccc(-c2cccc(N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6cccc7c6sc6ccccc67)ccc3N4c3ccccc3-5)c2)cc1.

What is the InChIKey of 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

The InChIKey is NWLLMDWGMTVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H29BN2O.C48H29BN2S/c1-2-12-30(13-3-1)31-14-8-15-33(28-31)50-43-23-10-19-37-35-16-4-6-22-41(35)51-42-27-26-32(29-40(42)38-20-11-24-44(50)47(38)49(51)46(37)43)34-18-9-21-39-36-17-5-7-25-45(36)52-48(34)39;1-2-11-30(12-3-1)31-13-8-14-34(27-31)50-43-20-9-17-37-35-15-4-6-19-41(35)51-42-25-23-32(28-39(42)38-18-10-21-44(50)48(38)49(51)47(37)43)33-24-26-46-40(29-33)36-16-5-7-22-45(36)52-46;1-2-12-30(13-3-1)31-14-8-15-33(28-31)50-43-23-10-19-37-35-16-4-6-22-41(35)51-42-27-26-32(29-40(42)38-20-11-24-44(50)47(38)49(51)46(37)43)34-18-9-21-39-36-17-5-7-25-45(36)52-48(34)39/h3*1-29H.

What are the key properties of 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene has a molecular weight of 1997.82 g/mol, XLogP of 35.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-dibenzofuran-2-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzofuran-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-dibenzothiophen-4-yl-27-(3-phenylphenyl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene is sourced from PubChem (CID 159904991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).