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)-N,N-diphenyl-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-nonaen-15-amine

C76H84BN3 — CID 167394732

About 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)-N,N-diphenyl-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-nonaen-15-amine

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)-N,N-diphenyl-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-nonaen-15-amine (PubChem CID 167394732) has the molecular formula C76H84BN3 and a molecular weight of 1050.34 g/mol. Its IUPAC name is 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)-N,N-diphenyl-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-nonaen-15-amine.

Molecular Properties

• Compound Name: 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)-N,N-diphenyl-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-nonaen-15-amine
• PubChem CID: 167394732
• Molecular Formula: C76H84BN3
• Molecular Weight: 1050.34 g/mol
• Exact Mass: 1049.68
• IUPAC Name: 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)-N,N-diphenyl-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-nonaen-15-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)c6ccccc6)cc5N(c5ccc6c(c5C)C(C)(C)CC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C76H84BN3/c1-48-40-56-58(72(7,8)38-36-70(56,3)4)45-63(48)80-65-46-59-57(71(5,6)37-39-73(59,9)10)44-61(65)77-60-34-32-51(76(15,16)50-26-20-17-21-27-50)41-64(60)79(62-35-33-55-68(49(62)2)75(13,14)47-74(55,11)12)66-42-54(43-67(80)69(66)77)78(52-28-22-18-23-29-52)53-30-24-19-25-31-53/h17-35,40-46H,36-39,47H2,1-16H3
• InChIKey: RWJLNZCMAFAROF-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.34
LogP ≤ 5	18.84
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 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)-N,N-diphenyl-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-nonaen-15-amine?

The IUPAC name of 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)-N,N-diphenyl-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-nonaen-15-amine (CID 167394732) is 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)-N,N-diphenyl-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-nonaen-15-amine.

What is the SMILES notation for 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)-N,N-diphenyl-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-nonaen-15-amine?

The canonical SMILES for 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)-N,N-diphenyl-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-nonaen-15-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)c6ccccc6)cc5N(c5ccc6c(c5C)C(C)(C)CC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 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)-N,N-diphenyl-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-nonaen-15-amine?

The InChIKey is RWJLNZCMAFAROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84BN3/c1-48-40-56-58(72(7,8)38-36-70(56,3)4)45-63(48)80-65-46-59-57(71(5,6)37-39-73(59,9)10)44-61(65)77-60-34-32-51(76(15,16)50-26-20-17-21-27-50)41-64(60)79(62-35-33-55-68(49(62)2)75(13,14)47-74(55,11)12)66-42-54(43-67(80)69(66)77)78(52-28-22-18-23-29-52)53-30-24-19-25-31-53/h17-35,40-46H,36-39,47H2,1-16H3.

What are the key properties of 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)-N,N-diphenyl-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-nonaen-15-amine?

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)-N,N-diphenyl-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-nonaen-15-amine has a molecular weight of 1050.34 g/mol, XLogP of 18.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-N,N-diphenyl-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-nonaen-15-amine is sourced from PubChem (CID 167394732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).