14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C57H40BN3O — CID 167515905

About 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 167515905) has the molecular formula C57H40BN3O and a molecular weight of 793.78 g/mol. Its IUPAC name is 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 167515905
• Molecular Formula: C57H40BN3O
• Molecular Weight: 793.78 g/mol
• Exact Mass: 793.33
• IUPAC Name: 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N3c4cc(N(c5ccccc5)c5ccccc5)ccc4B4c5ccccc5N(c5ccc6c(c5)oc5ccccc56)c5cccc3c54)cc21
• InChI: InChI=1S/C57H40BN3O/c1-57(2)46-22-11-9-20-42(46)43-31-28-39(34-47(43)57)61-52-26-15-25-51-56(52)58(49-33-30-40(35-53(49)61)59(37-16-5-3-6-17-37)38-18-7-4-8-19-38)48-23-12-13-24-50(48)60(51)41-29-32-45-44-21-10-14-27-54(44)62-55(45)36-41/h3-36H,1-2H3
• InChIKey: GGSBBKWKELHHOI-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.78
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 167515905) is 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC1(C)c2ccccc2-c2ccc(N3c4cc(N(c5ccccc5)c5ccccc5)ccc4B4c5ccccc5N(c5ccc6c(c5)oc5ccccc56)c5cccc3c54)cc21.

What is the InChIKey of 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is GGSBBKWKELHHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40BN3O/c1-57(2)46-22-11-9-20-42(46)43-31-28-39(34-47(43)57)61-52-26-15-25-51-56(52)58(49-33-30-40(35-53(49)61)59(37-16-5-3-6-17-37)38-18-7-4-8-19-38)48-23-12-13-24-50(48)60(51)41-29-32-45-44-21-10-14-27-54(44)62-55(45)36-41/h3-36H,1-2H3.

What are the key properties of 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 793.78 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-dibenzofuran-3-yl-8-(9,9-dimethylfluoren-2-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 167515905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).