11-chloro-4,18-diphenyl-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

C66H40BClN2 — CID 168843350

About 11-chloro-4,18-diphenyl-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

11-chloro-4,18-diphenyl-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 (PubChem CID 168843350) has the molecular formula C66H40BClN2 and a molecular weight of 907.33 g/mol. Its IUPAC name is 11-chloro-4,18-diphenyl-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.

Molecular Properties

• Compound Name: 11-chloro-4,18-diphenyl-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
• PubChem CID: 168843350
• Molecular Formula: C66H40BClN2
• Molecular Weight: 907.33 g/mol
• Exact Mass: 906.30
• IUPAC Name: 11-chloro-4,18-diphenyl-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
• SMILES: Clc1cc2c3c(c1)N(c1ccc4c5ccccc5c5ccccc5c4c1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C66H40BClN2/c68-45-37-64-66-65(38-45)70(47-30-32-57-53-24-10-8-20-49(53)51-22-12-14-26-55(51)59(57)40-47)63-34-28-44(42-17-5-2-6-18-42)36-61(63)67(66)60-35-43(41-15-3-1-4-16-41)27-33-62(60)69(64)46-29-31-56-52-23-9-7-19-48(52)50-21-11-13-25-54(50)58(56)39-46/h1-40H
• InChIKey: MEWPWZQYJFXZSU-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.33
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-chloro-4,18-diphenyl-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?

The IUPAC name of 11-chloro-4,18-diphenyl-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 (CID 168843350) is 11-chloro-4,18-diphenyl-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.

What is the SMILES notation for 11-chloro-4,18-diphenyl-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?

The canonical SMILES for 11-chloro-4,18-diphenyl-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 is Clc1cc2c3c(c1)N(c1ccc4c5ccccc5c5ccccc5c4c1)c1ccc(-c4ccccc4)cc1B3c1cc(-c3ccccc3)ccc1N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 11-chloro-4,18-diphenyl-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?

The InChIKey is MEWPWZQYJFXZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40BClN2/c68-45-37-64-66-65(38-45)70(47-30-32-57-53-24-10-8-20-49(53)51-22-12-14-26-55(51)59(57)40-47)63-34-28-44(42-17-5-2-6-18-42)36-61(63)67(66)60-35-43(41-15-3-1-4-16-41)27-33-62(60)69(64)46-29-31-56-52-23-9-7-19-48(52)50-21-11-13-25-54(50)58(56)39-46/h1-40H.

What are the key properties of 11-chloro-4,18-diphenyl-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?

11-chloro-4,18-diphenyl-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 has a molecular weight of 907.33 g/mol, XLogP of 16.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-4,18-diphenyl-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 is sourced from PubChem (CID 168843350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).