20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

C54H28BNO3S — CID 174008420

About 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (PubChem CID 174008420) has the molecular formula C54H28BNO3S and a molecular weight of 781.70 g/mol. Its IUPAC name is 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
• PubChem CID: 174008420
• Molecular Formula: C54H28BNO3S
• Molecular Weight: 781.70 g/mol
• Exact Mass: 781.19
• IUPAC Name: 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
• SMILES: c1ccc2c(c1)oc1cccc(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc5c4B(c4ccc6oc7ccccc7c6c4-5)c4ccc5oc6ccccc6c5c43)c12
• InChI: InChI=1S/C54H28BNO3S/c1-5-15-41-32(11-1)50-39(14-9-18-44(50)57-41)56-40-28-30(29-20-25-48-35(26-29)31-10-4-8-19-47(31)60-48)27-36-49-37(21-23-45-51(49)33-12-2-6-16-42(33)58-45)55(53(36)40)38-22-24-46-52(54(38)56)34-13-3-7-17-43(34)59-46/h1-28H
• InChIKey: XNSINPSQRIFQTP-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 42.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.70
LogP ≤ 5	13.70
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 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The IUPAC name of 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (CID 174008420) is 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The canonical SMILES for 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is c1ccc2c(c1)oc1cccc(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc5c4B(c4ccc6oc7ccccc7c6c4-5)c4ccc5oc6ccccc6c5c43)c12.

What is the InChIKey of 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The InChIKey is XNSINPSQRIFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28BNO3S/c1-5-15-41-32(11-1)50-39(14-9-18-44(50)57-41)56-40-28-30(29-20-25-48-35(26-29)31-10-4-8-19-47(31)60-48)27-36-49-37(21-23-45-51(49)33-12-2-6-16-42(33)58-45)55(53(36)40)38-22-24-46-52(54(38)56)34-13-3-7-17-43(34)59-46/h1-28H.

What are the key properties of 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene has a molecular weight of 781.70 g/mol, XLogP of 13.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 174008420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).