14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene

C56H32BN3O2S2 — CID 170666736

About 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene

14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene (PubChem CID 170666736) has the molecular formula C56H32BN3O2S2 and a molecular weight of 853.84 g/mol. Its IUPAC name is 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene.

Molecular Properties

• Compound Name: 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene
• PubChem CID: 170666736
• Molecular Formula: C56H32BN3O2S2
• Molecular Weight: 853.84 g/mol
• Exact Mass: 853.20
• IUPAC Name: 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene
• SMILES: c1ccc(N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2c3c(cc5oc6ccccc6c25)N(c2cccc5oc6ccccc6c25)c2c(sc5ccccc25)B43)cc1
• InChI: InChI=1S/C56H32BN3O2S2/c1-2-15-33(16-3-1)58-34-29-30-38-42(31-34)59(40-21-8-13-28-50(40)63-49-27-12-7-20-39(49)58)55-52-36-18-5-10-24-45(36)62-47(52)32-43-53(55)57(38)56-54(37-19-6-11-26-48(37)64-56)60(43)41-22-14-25-46-51(41)35-17-4-9-23-44(35)61-46/h1-32H
• InChIKey: MOHFNJRBWYKNLC-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 36.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.84
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene?

The IUPAC name of 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene (CID 170666736) is 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene.

What is the SMILES notation for 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene?

The canonical SMILES for 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene is c1ccc(N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2c3c(cc5oc6ccccc6c25)N(c2cccc5oc6ccccc6c25)c2c(sc5ccccc25)B43)cc1.

What is the InChIKey of 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene?

The InChIKey is MOHFNJRBWYKNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32BN3O2S2/c1-2-15-33(16-3-1)58-34-29-30-38-42(31-34)59(40-21-8-13-28-50(40)63-49-27-12-7-20-39(49)58)55-52-36-18-5-10-24-45(36)62-47(52)32-43-53(55)57(38)56-54(37-19-6-11-26-48(37)64-56)60(43)41-22-14-25-46-51(41)35-17-4-9-23-44(35)61-46/h1-32H.

What are the key properties of 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene?

14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene has a molecular weight of 853.84 g/mol, XLogP of 14.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-dibenzofuran-1-yl-29-phenyl-10-oxa-22,36-dithia-1,14,29-triaza-24-boraundecacyclo[26.14.2.12,13.03,11.04,9.015,23.016,21.025,43.030,35.037,42.024,45]pentatetraconta-2(45),3(11),4,6,8,12,15(23),16,18,20,25(43),26,28(44),30,32,34,37,39,41-nonadecaene is sourced from PubChem (CID 170666736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).