6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C54H32BNO4 — CID 153317101

About 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 153317101) has the molecular formula C54H32BNO4 and a molecular weight of 769.67 g/mol. Its IUPAC name is 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 153317101
• Molecular Formula: C54H32BNO4
• Molecular Weight: 769.67 g/mol
• Exact Mass: 769.24
• IUPAC Name: 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2c(cccc2-c2cccc5c2oc2ccccc25)B4c2cccc(-c4cccc5c4oc4ccccc45)c2O3)cc1
• InChI: InChI=1S/C54H32BNO4/c1-3-15-33(16-4-1)56(34-17-5-2-6-18-34)35-31-48-50-49(32-35)60-54-43(41-24-12-22-39-37-20-8-10-30-47(37)58-52(39)41)26-14-28-45(54)55(50)44-27-13-25-42(53(44)59-48)40-23-11-21-38-36-19-7-9-29-46(36)57-51(38)40/h1-32H
• InChIKey: WBLROMHZRFPIRG-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 47.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.67
LogP ≤ 5	13.02
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 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 153317101) is 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2c(cccc2-c2cccc5c2oc2ccccc25)B4c2cccc(-c4cccc5c4oc4ccccc45)c2O3)cc1.

What is the InChIKey of 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is WBLROMHZRFPIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32BNO4/c1-3-15-33(16-4-1)56(34-17-5-2-6-18-34)35-31-48-50-49(32-35)60-54-43(41-24-12-22-39-37-20-8-10-30-47(37)58-52(39)41)26-14-28-45(54)55(50)44-27-13-25-42(53(44)59-48)40-23-11-21-38-36-19-7-9-29-46(36)57-51(38)40/h1-32H.

What are the key properties of 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 769.67 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16-di(dibenzofuran-4-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 153317101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).