8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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

C88H69BN2 — CID 169042828

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 169042828) has the molecular formula C88H69BN2 and a molecular weight of 1165.35 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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: 169042828
• Molecular Formula: C88H69BN2
• Molecular Weight: 1165.35 g/mol
• Exact Mass: 1164.56
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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)c1cc(-c2ccccc2)c(N2c3cc(C4c5ccccc5-c5ccccc54)ccc3B3c4ccc(C5c6ccccc6-c6ccccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cccc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C88H69BN2/c1-87(2,3)62-52-72(56-28-11-7-12-29-56)85(73(53-62)57-30-13-8-14-31-57)90-78-44-27-45-79-84(78)89(76-48-46-60(50-80(76)90)82-68-40-23-19-36-64(68)65-37-20-24-41-69(65)82)77-49-47-61(83-70-42-25-21-38-66(70)67-39-22-26-43-71(67)83)51-81(77)91(79)86-74(58-32-15-9-16-33-58)54-63(88(4,5)6)55-75(86)59-34-17-10-18-35-59/h7-55,82-83H,1-6H3
• InChIKey: TTYYIHQELAFVHY-UHFFFAOYSA-N
• XLogP: 21.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.35
LogP ≤ 5	21.35
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(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 169042828) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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)c1cc(-c2ccccc2)c(N2c3cc(C4c5ccccc5-c5ccccc54)ccc3B3c4ccc(C5c6ccccc6-c6ccccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cccc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 TTYYIHQELAFVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H69BN2/c1-87(2,3)62-52-72(56-28-11-7-12-29-56)85(73(53-62)57-30-13-8-14-31-57)90-78-44-27-45-79-84(78)89(76-48-46-60(50-80(76)90)82-68-40-23-19-36-64(68)65-37-20-24-41-69(65)82)77-49-47-61(83-70-42-25-21-38-66(70)67-39-22-26-43-71(67)83)51-81(77)91(79)86-74(58-32-15-9-16-33-58)54-63(88(4,5)6)55-75(86)59-34-17-10-18-35-59/h7-55,82-83H,1-6H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 1165.35 g/mol, XLogP of 21.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9H-fluoren-9-yl)-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 169042828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).