8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

C71H74BN3 — CID 167390847

About 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (PubChem CID 167390847) has the molecular formula C71H74BN3 and a molecular weight of 980.21 g/mol. Its IUPAC name is 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• PubChem CID: 167390847
• Molecular Formula: C71H74BN3
• Molecular Weight: 980.21 g/mol
• Exact Mass: 979.60
• IUPAC Name: 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)-c1ccc(C(C)(C)C)cc1C2(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C71H74BN3/c1-44-35-63-65-64(36-44)75(49-27-31-54-56(39-49)68(7,8)34-33-67(54,5)6)62-42-58-57(69(9,10)43-70(58,11)12)41-60(62)72(65)59-32-28-50(73(46-21-17-15-18-22-46)47-23-19-16-20-24-47)40-61(59)74(63)48-26-30-53-52(38-48)51-29-25-45(66(2,3)4)37-55(51)71(53,13)14/h15-32,35-42H,33-34,43H2,1-14H3
• InChIKey: KGXUKDFVAQDWFB-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.21
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The IUPAC name of 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (CID 167390847) is 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

What is the SMILES notation for 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The canonical SMILES for 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)-c1ccc(C(C)(C)C)cc1C2(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The InChIKey is KGXUKDFVAQDWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H74BN3/c1-44-35-63-65-64(36-44)75(49-27-31-54-56(39-49)68(7,8)34-33-67(54,5)6)62-42-58-57(69(9,10)43-70(58,11)12)41-60(62)72(65)59-32-28-50(73(46-21-17-15-18-22-46)47-23-19-16-20-24-47)40-61(59)74(63)48-26-30-53-52(38-48)51-29-25-45(66(2,3)4)37-55(51)71(53,13)14/h15-32,35-42H,33-34,43H2,1-14H3.

What are the key properties of 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine has a molecular weight of 980.21 g/mol, XLogP of 17.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-11,18,18,20,20-pentamethyl-N,N-diphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167390847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).