4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C98H77BN2 — CID 171445881

About 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171445881) has the molecular formula C98H77BN2 and a molecular weight of 1293.52 g/mol. Its IUPAC name is 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171445881
• Molecular Formula: C98H77BN2
• Molecular Weight: 1293.52 g/mol
• Exact Mass: 1292.62
• IUPAC Name: 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C(C)(C)C)cc5)ccc4N(c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c4cccc(c42)N3c2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C98H77BN2/c1-97(2,3)78-56-50-66(51-57-78)76-54-60-86-84(62-76)99-85-63-77(67-52-58-79(59-53-67)98(4,5)6)55-61-87(85)101(96-92(74-44-27-13-28-45-74)82(70-36-19-9-20-37-70)65-83(71-38-21-10-22-39-71)93(96)75-46-29-14-30-47-75)89-49-31-48-88(94(89)99)100(86)95-90(72-40-23-11-24-41-72)80(68-32-15-7-16-33-68)64-81(69-34-17-8-18-35-69)91(95)73-42-25-12-26-43-73/h7-65H,1-6H3
• InChIKey: SUQAMLPJFFRMRY-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.52
LogP ≤ 5	25.03
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 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171445881) is 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C(C)(C)C)cc5)ccc4N(c4c(-c5ccccc5)c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)c4cccc(c42)N3c2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2-c2ccccc2)cc1.

What is the InChIKey of 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is SUQAMLPJFFRMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H77BN2/c1-97(2,3)78-56-50-66(51-57-78)76-54-60-86-84(62-76)99-85-63-77(67-52-58-79(59-53-67)98(4,5)6)55-61-87(85)101(96-92(74-44-27-13-28-45-74)82(70-36-19-9-20-37-70)65-83(71-38-21-10-22-39-71)93(96)75-46-29-14-30-47-75)89-49-31-48-88(94(89)99)100(86)95-90(72-40-23-11-24-41-72)80(68-32-15-7-16-33-68)64-81(69-34-17-8-18-35-69)91(95)73-42-25-12-26-43-73/h7-65H,1-6H3.

What are the key properties of 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1293.52 g/mol, XLogP of 25.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171445881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).