21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C73H69BN2 — CID 174293168

About 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 174293168) has the molecular formula C73H69BN2 and a molecular weight of 985.18 g/mol. Its IUPAC name is 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 174293168
• Molecular Formula: C73H69BN2
• Molecular Weight: 985.18 g/mol
• Exact Mass: 984.56
• IUPAC Name: 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(-c4cccc5c4-c4ccccc4C5(C)C)cc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C73H69BN2/c1-44-39-64-68-65(40-44)76(49-34-29-46(30-35-49)51-22-18-26-57-67(51)53-20-14-16-24-55(53)73(57,11)12)63-43-59-58(70(5,6)37-38-71(59,7)8)42-61(63)74(68)60-36-31-47(69(2,3)4)41-62(60)75(64)48-32-27-45(28-33-48)50-21-17-25-56-66(50)52-19-13-15-23-54(52)72(56,9)10/h13-36,39-43H,37-38H2,1-12H3
• InChIKey: YRPQMUODEAYUTE-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.18
LogP ≤ 5	17.67
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 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 174293168) is 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccc(-c4cccc5c4-c4ccccc4C5(C)C)cc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is YRPQMUODEAYUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H69BN2/c1-44-39-64-68-65(40-44)76(49-34-29-46(30-35-49)51-22-18-26-57-67(51)53-20-14-16-24-55(53)73(57,11)12)63-43-59-58(70(5,6)37-38-71(59,7)8)42-61(63)74(68)60-36-31-47(69(2,3)4)41-62(60)75(64)48-32-27-45(28-33-48)50-21-17-25-56-66(50)52-19-13-15-23-54(52)72(56,9)10/h13-36,39-43H,37-38H2,1-12H3.

What are the key properties of 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 985.18 g/mol, XLogP of 17.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-12,18-bis[4-(9,9-dimethylfluoren-4-yl)phenyl]-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 174293168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).