20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene

C54H28BNO3S — CID 174008458

About 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene

20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene (PubChem CID 174008458) has the molecular formula C54H28BNO3S and a molecular weight of 781.70 g/mol. Its IUPAC name is 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene.

Molecular Properties

• Compound Name: 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
• PubChem CID: 174008458
• Molecular Formula: C54H28BNO3S
• Molecular Weight: 781.70 g/mol
• Exact Mass: 781.19
• IUPAC Name: 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
• SMILES: c1ccc2c(c1)oc1c(N3c4cc(-c5cccc6c5sc5ccccc56)cc5c4B(c4ccc6c(oc7ccccc76)c4-5)c4ccc5c(oc6ccccc65)c43)cccc12
• InChI: InChI=1S/C54H28BNO3S/c1-5-19-44-31(11-1)35-16-10-18-42(51(35)57-44)56-43-28-29(30-15-9-17-38-34-14-4-8-22-47(34)60-54(30)38)27-39-48-40(25-23-36-32-12-2-6-20-45(32)58-52(36)48)55(49(39)43)41-26-24-37-33-13-3-7-21-46(33)59-53(37)50(41)56/h1-28H
• InChIKey: UHDUPYIEDZAUOP-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-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The IUPAC name of 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene (CID 174008458) is 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene.

What is the SMILES notation for 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The canonical SMILES for 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene is c1ccc2c(c1)oc1c(N3c4cc(-c5cccc6c5sc5ccccc56)cc5c4B(c4ccc6c(oc7ccccc76)c4-5)c4ccc5c(oc6ccccc65)c43)cccc12.

What is the InChIKey of 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

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

What are the key properties of 20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

20-dibenzofuran-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-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-4-yl-17-dibenzothiophen-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene is sourced from PubChem (CID 174008458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).