18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine

C76H84BN3 — CID 167394929

About 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine

18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine (PubChem CID 167394929) has the molecular formula C76H84BN3 and a molecular weight of 1050.34 g/mol. Its IUPAC name is 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine.

Molecular Properties

• Compound Name: 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine
• PubChem CID: 167394929
• Molecular Formula: C76H84BN3
• Molecular Weight: 1050.34 g/mol
• Exact Mass: 1049.68
• IUPAC Name: 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine
• SMILES: Cc1cc2c(cc1N1c3ccc(C(C)(C)c4ccccc4)cc3B3c4cc5c(cc4N(c4ccc6c(c4C)C(C)(C)CCC6(C)C)c4cc(N(c6ccccc6)c6ccccc6)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C76H84BN3/c1-48-40-56-58(72(7,8)37-36-71(56,5)6)45-64(48)80-63-34-32-51(76(15,16)50-26-20-17-21-27-50)41-60(63)77-61-44-57-59(75(13,14)47-74(57,11)12)46-65(61)79(62-35-33-55-68(49(62)2)73(9,10)39-38-70(55,3)4)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: SIAQTDSRPMIZCE-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 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine?

The IUPAC name of 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine (CID 167394929) is 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine.

What is the SMILES notation for 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine?

The canonical SMILES for 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine is Cc1cc2c(cc1N1c3ccc(C(C)(C)c4ccccc4)cc3B3c4cc5c(cc4N(c4ccc6c(c4C)C(C)(C)CCC6(C)C)c4cc(N(c6ccccc6)c6ccccc6)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine?

The InChIKey is SIAQTDSRPMIZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84BN3/c1-48-40-56-58(72(7,8)37-36-71(56,5)6)45-64(48)80-63-34-32-51(76(15,16)50-26-20-17-21-27-50)41-60(63)77-61-44-57-59(75(13,14)47-74(57,11)12)46-65(61)79(62-35-33-55-68(49(62)2)73(9,10)39-38-70(55,3)4)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 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine?

18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-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 18,18,20,20-tetramethyl-14-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-4-(2-phenylpropan-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-11-amine is sourced from PubChem (CID 167394929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).