3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene

C78H42B2N4O — CID 174139571

About 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene

3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene (PubChem CID 174139571) has the molecular formula C78H42B2N4O and a molecular weight of 1072.85 g/mol. Its IUPAC name is 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene.

Molecular Properties

• Compound Name: 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene
• PubChem CID: 174139571
• Molecular Formula: C78H42B2N4O
• Molecular Weight: 1072.85 g/mol
• Exact Mass: 1072.35
• IUPAC Name: 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cccc4c3B3c5c(cc(-c6cc7c8c(c6)N(c6cccc9c6oc6ccccc69)c6cccc9c6B8n6c8c-9cccc8c8cccc-7c86)cc52)-c2cccc5c6cccc-4c6n3c25)cc1
• InChI: InChI=1S/C78H42B2N4O/c1-3-17-43(18-4-1)47-22-9-23-48(44-19-5-2-6-20-44)73(47)82-64-36-15-25-51-53-27-11-29-55-57-31-13-33-59-62-40-46(42-67(82)72(62)80(70(51)64)84(75(53)55)77(57)59)45-39-61-58-32-12-30-56-54-28-10-26-52-50-24-14-35-63-69(50)79(83(74(52)54)76(56)58)71(61)66(41-45)81(63)65-37-16-34-60-49-21-7-8-38-68(49)85-78(60)65/h1-42H
• InChIKey: UOZHGEAJICXIKW-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.85
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene?

The IUPAC name of 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene (CID 174139571) is 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene.

What is the SMILES notation for 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene?

The canonical SMILES for 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cccc4c3B3c5c(cc(-c6cc7c8c(c6)N(c6cccc9c6oc6ccccc69)c6cccc9c6B8n6c8c-9cccc8c8cccc-7c86)cc52)-c2cccc5c6cccc-4c6n3c25)cc1.

What is the InChIKey of 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene?

The InChIKey is UOZHGEAJICXIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42B2N4O/c1-3-17-43(18-4-1)47-22-9-23-48(44-19-5-2-6-20-44)73(47)82-64-36-15-25-51-53-27-11-29-55-57-31-13-33-59-62-40-46(42-67(82)72(62)80(70(51)64)84(75(53)55)77(57)59)45-39-61-58-32-12-30-56-54-28-10-26-52-50-24-14-35-63-69(50)79(83(74(52)54)76(56)58)71(61)66(41-45)81(63)65-37-16-34-60-49-21-7-8-38-68(49)85-78(60)65/h1-42H.

What are the key properties of 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene?

3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene has a molecular weight of 1072.85 g/mol, XLogP of 17.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(27-dibenzofuran-4-yl-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaen-3-yl)-27-(2,6-diphenylphenyl)-12,27-diaza-25-boraoctacyclo[21.3.1.05,26.06,11.010,14.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13(18),14,16,19(24),20,22-dodecaene is sourced from PubChem (CID 174139571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).