15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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

C68H83BN2 — CID 167391881

About 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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

15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 167391881) has the molecular formula C68H83BN2 and a molecular weight of 939.24 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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: 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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: 167391881
• Molecular Formula: C68H83BN2
• Molecular Weight: 939.24 g/mol
• Exact Mass: 938.66
• IUPAC Name: 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)c6ccccc6)cc5N(c5ccc6c(c5C)C(C)(C)CC6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C68H83BN2/c1-41-33-47-49(64(10,11)31-29-62(47,6)7)38-54(41)71-56-39-50-48(63(8,9)30-32-65(50,12)13)37-52(56)69-51-27-25-44(68(18,19)43-23-21-20-22-24-43)34-55(51)70(57-35-45(61(3,4)5)36-58(71)60(57)69)53-28-26-46-59(42(53)2)67(16,17)40-66(46,14)15/h20-28,33-39H,29-32,40H2,1-19H3
• InChIKey: MYLUXWGQGPEWMD-UHFFFAOYSA-N
• XLogP: 16.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.24
LogP ≤ 5	16.67
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 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 167391881) is 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)c6ccccc6)cc5N(c5ccc6c(c5C)C(C)(C)CC6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 MYLUXWGQGPEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H83BN2/c1-41-33-47-49(64(10,11)31-29-62(47,6)7)38-54(41)71-56-39-50-48(63(8,9)30-32-65(50,12)13)37-52(56)69-51-27-25-44(68(18,19)43-23-21-20-22-24-43)34-55(51)70(57-35-45(61(3,4)5)36-58(71)60(57)69)53-28-26-46-59(42(53)2)67(16,17)40-66(46,14)15/h20-28,33-39H,29-32,40H2,1-19H3.

What are the key properties of 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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?

15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 939.24 g/mol, XLogP of 16.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-21-(2-phenylpropan-2-yl)-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 167391881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).