27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene

C114H68B3N7OS — CID 158871484

About 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene

27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene (PubChem CID 158871484) has the molecular formula C114H68B3N7OS and a molecular weight of 1616.35 g/mol. Its IUPAC name is 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene.

Molecular Properties

• Compound Name: 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene
• PubChem CID: 158871484
• Molecular Formula: C114H68B3N7OS
• Molecular Weight: 1616.35 g/mol
• Exact Mass: 1615.55
• IUPAC Name: 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene
• SMILES: c1ccc(-n2c3ccccc3c3cccc(N4c5cccc6c5B5c7c(cccc74)-c4ccccc4N5c4ccccc4-6)c32)cc1.c1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3cccc4c3oc3ccccc34)-c3ccccc3N12.c1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3cccc4c3sc3ccccc34)-c3ccccc3N12
• InChI: InChI=1S/C42H26BN3.C36H21BN2O.C36H21BN2S/c1-2-13-27(14-3-1)44-34-21-7-4-17-30(34)33-20-12-26-39(42(33)44)45-37-24-10-18-31-28-15-5-8-22-35(28)46-36-23-9-6-16-29(36)32-19-11-25-38(45)41(32)43(46)40(31)37;2*1-4-16-28-22(10-1)25-13-7-18-30-34(25)37-35-26(23-11-2-5-17-29(23)39(28)37)14-8-19-31(35)38(30)32-20-9-15-27-24-12-3-6-21-33(24)40-36(27)32/h1-26H;2*1-21H
• InChIKey: JBXBGYRZKOVLDN-UHFFFAOYSA-N
• XLogP: 26.49
• TPSA: 37.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1616.35
LogP ≤ 5	26.49
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 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene?

The IUPAC name of 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene (CID 158871484) is 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene.

What is the SMILES notation for 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene?

The canonical SMILES for 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene is c1ccc(-n2c3ccccc3c3cccc(N4c5cccc6c5B5c7c(cccc74)-c4ccccc4N5c4ccccc4-6)c32)cc1.c1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3cccc4c3oc3ccccc34)-c3ccccc3N12.c1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3cccc4c3sc3ccccc34)-c3ccccc3N12.

What is the InChIKey of 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene?

The InChIKey is JBXBGYRZKOVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BN3.C36H21BN2O.C36H21BN2S/c1-2-13-27(14-3-1)44-34-21-7-4-17-30(34)33-20-12-26-39(42(33)44)45-37-24-10-18-31-28-15-5-8-22-35(28)46-36-23-9-6-16-29(36)32-19-11-25-38(45)41(32)43(46)40(31)37;2*1-4-16-28-22(10-1)25-13-7-18-30-34(25)37-35-26(23-11-2-5-17-29(23)39(28)37)14-8-19-31(35)38(30)32-20-9-15-27-24-12-3-6-21-33(24)40-36(27)32/h1-26H;2*1-21H.

What are the key properties of 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene?

27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene has a molecular weight of 1616.35 g/mol, XLogP of 26.49, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 27-dibenzofuran-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-dibenzothiophen-4-yl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene;27-(9-phenylcarbazol-1-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6,8,10,13,15,17,19(24),20,22-dodecaene is sourced from PubChem (CID 158871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).