8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene

C78H61BN2 — CID 171611469

About 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene

8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene (PubChem CID 171611469) has the molecular formula C78H61BN2 and a molecular weight of 1037.17 g/mol. Its IUPAC name is 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene
• PubChem CID: 171611469
• Molecular Formula: C78H61BN2
• Molecular Weight: 1037.17 g/mol
• Exact Mass: 1036.49
• IUPAC Name: 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene
• SMILES: CC(C)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C78H61BN2/c1-52(2)60-41-44-64(69(47-60)53(3)4)63-50-74-76-75(51-63)81(78-67(58-33-19-9-20-34-58)39-24-40-68(78)59-35-21-10-22-36-59)73-46-43-62(55-27-13-6-14-28-55)49-71(73)79(76)70-48-61(54-25-11-5-12-26-54)42-45-72(70)80(74)77-65(56-29-15-7-16-30-56)37-23-38-66(77)57-31-17-8-18-32-57/h5-53H,1-4H3
• InChIKey: OVYQXMYKGRMQNB-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.17
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene?

The IUPAC name of 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene (CID 171611469) is 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene is CC(C)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)C)c1.

What is the InChIKey of 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene?

The InChIKey is OVYQXMYKGRMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H61BN2/c1-52(2)60-41-44-64(69(47-60)53(3)4)63-50-74-76-75(51-63)81(78-67(58-33-19-9-20-34-58)39-24-40-68(78)59-35-21-10-22-36-59)73-46-43-62(55-27-13-6-14-28-55)49-71(73)79(76)70-48-61(54-25-11-5-12-26-54)42-45-72(70)80(74)77-65(56-29-15-7-16-30-56)37-23-38-66(77)57-31-17-8-18-32-57/h5-53H,1-4H3.

What are the key properties of 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene?

8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene has a molecular weight of 1037.17 g/mol, XLogP of 19.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-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(20),16,18-nonaene is sourced from PubChem (CID 171611469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).