11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

C90H57BN4O — CID 168843396

About 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 168843396) has the molecular formula C90H57BN4O and a molecular weight of 1221.29 g/mol. Its IUPAC name is 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• PubChem CID: 168843396
• Molecular Formula: C90H57BN4O
• Molecular Weight: 1221.29 g/mol
• Exact Mass: 1220.46
• IUPAC Name: 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c5ccccc5c5ccccc5c4c2)c2cc(-c4ccc5c(c4)oc4ccccc45)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccc3c4ccccc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C90H57BN4O/c1-5-23-60(24-6-1)92(61-25-7-2-8-26-61)66-44-49-82-84(56-66)94(64-42-47-76-72-35-15-13-31-68(72)70-33-17-19-37-74(70)80(76)54-64)86-51-59(58-41-46-79-78-39-21-22-40-88(78)96-89(79)53-58)52-87-90(86)91(82)83-50-45-67(93(62-27-9-3-10-28-62)63-29-11-4-12-30-63)57-85(83)95(87)65-43-48-77-73-36-16-14-32-69(73)71-34-18-20-38-75(71)81(77)55-65/h1-57H
• InChIKey: URDHSFUXRMZIMF-UHFFFAOYSA-N
• XLogP: 23.19
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.29
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 168843396) is 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc4c5ccccc5c5ccccc5c4c2)c2cc(-c4ccc5c(c4)oc4ccccc45)cc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccc3c4ccccc4c4ccccc4c3c2)cc1.

What is the InChIKey of 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The InChIKey is URDHSFUXRMZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H57BN4O/c1-5-23-60(24-6-1)92(61-25-7-2-8-26-61)66-44-49-82-84(56-66)94(64-42-47-76-72-35-15-13-31-68(72)70-33-17-19-37-74(70)80(76)54-64)86-51-59(58-41-46-79-78-39-21-22-40-88(78)96-89(79)53-58)52-87-90(86)91(82)83-50-45-67(93(62-27-9-3-10-28-62)63-29-11-4-12-30-63)57-85(83)95(87)65-43-48-77-73-36-16-14-32-69(73)71-34-18-20-38-75(71)81(77)55-65/h1-57H.

What are the key properties of 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine has a molecular weight of 1221.29 g/mol, XLogP of 23.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-3-yl-5-N,5-N,17-N,17-N-tetraphenyl-8,14-di(triphenylen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 168843396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).