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

C71H82BN3 — CID 167390680

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

15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine (PubChem CID 167390680) has the molecular formula C71H82BN3 and a molecular weight of 988.27 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine
• PubChem CID: 167390680
• Molecular Formula: C71H82BN3
• Molecular Weight: 988.27 g/mol
• Exact Mass: 987.66
• IUPAC Name: 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C71H82BN3/c1-44-36-51-54(71(16,17)43-70(51,14)15)41-58(44)75-60-42-53-52(67(8,9)32-33-68(53,10)11)40-56(60)72-55-30-28-49(73(47-24-20-18-21-25-47)48-26-22-19-23-27-48)39-59(55)74(61-37-46(65(3,4)5)38-62(75)64(61)72)57-31-29-50-63(45(57)2)69(12,13)35-34-66(50,6)7/h18-31,36-42H,32-35,43H2,1-17H3
• InChIKey: CJAQQJUCWZIFLQ-UHFFFAOYSA-N
• XLogP: 17.81
• 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	988.27
LogP ≤ 5	17.81
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 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine?

The IUPAC name of 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine (CID 167390680) is 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine.

What is the SMILES notation for 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine?

The canonical SMILES for 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine?

The InChIKey is CJAQQJUCWZIFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H82BN3/c1-44-36-51-54(71(16,17)43-70(51,14)15)41-58(44)75-60-42-53-52(67(8,9)32-33-68(53,10)11)40-56(60)72-55-30-28-49(73(47-24-20-18-21-25-47)48-26-22-19-23-27-48)39-59(55)74(61-37-46(65(3,4)5)38-62(75)64(61)72)57-31-29-50-63(45(57)2)69(12,13)35-34-66(50,6)7/h18-31,36-42H,32-35,43H2,1-17H3.

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

15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine has a molecular weight of 988.27 g/mol, XLogP of 17.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-5,5,8,8-tetramethyl-18-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-21-amine is sourced from PubChem (CID 167390680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).