8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C97H81BN2 — CID 171443660

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 171443660) has the molecular formula C97H81BN2 and a molecular weight of 1285.54 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171443660
• Molecular Formula: C97H81BN2
• Molecular Weight: 1285.54 g/mol
• Exact Mass: 1284.65
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cccc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc4c2B3c2ccccc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C97H81BN2/c1-94(2,3)73-47-32-42-68(56-73)69-54-55-85-87(57-69)100(93-81(66-38-20-12-21-39-66)62-75(96(7,8)9)63-82(93)67-40-22-13-23-41-67)89-59-70(76-49-33-50-78-77-48-28-29-51-83(77)97(90(76)78,71-43-24-14-25-44-71)72-45-26-15-27-46-72)58-88-91(89)98(85)84-52-30-31-53-86(84)99(88)92-79(64-34-16-10-17-35-64)60-74(95(4,5)6)61-80(92)65-36-18-11-19-37-65/h10-63H,1-9H3
• InChIKey: CEDASNQDAXGDRH-UHFFFAOYSA-N
• XLogP: 24.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.54
LogP ≤ 5	24.03
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 171443660) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cccc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc4c2B3c2ccccc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is CEDASNQDAXGDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H81BN2/c1-94(2,3)73-47-32-42-68(56-73)69-54-55-85-87(57-69)100(93-81(66-38-20-12-21-39-66)62-75(96(7,8)9)63-82(93)67-40-22-13-23-41-67)89-59-70(76-49-33-50-78-77-48-28-29-51-83(77)97(90(76)78,71-43-24-14-25-44-71)72-45-26-15-27-46-72)58-88-91(89)98(85)84-52-30-31-53-86(84)99(88)92-79(64-34-16-10-17-35-64)60-74(95(4,5)6)61-80(92)65-36-18-11-19-37-65/h10-63H,1-9H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1285.54 g/mol, XLogP of 24.03, 10 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-(3-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171443660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).