5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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

C70H80BN3 — CID 167394507

About 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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

5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 167394507) has the molecular formula C70H80BN3 and a molecular weight of 974.24 g/mol. Its IUPAC name is 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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: 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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: 167394507
• Molecular Formula: C70H80BN3
• Molecular Weight: 974.24 g/mol
• Exact Mass: 973.64
• IUPAC Name: 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C70H80BN3/c1-43-34-50-52(69(14,15)41-67(50,10)11)39-57(43)74-59-40-53-51(68(12,13)42-70(53,16)17)38-55(59)71-54-30-28-45(64(3,4)5)35-58(54)73(56-31-29-49-62(44(56)2)66(8,9)33-32-65(49,6)7)60-36-48(37-61(74)63(60)71)72(46-24-20-18-21-25-46)47-26-22-19-23-27-47/h18-31,34-40H,32-33,41-42H2,1-17H3
• InChIKey: VMWIIWIZIHZHFH-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.24
LogP ≤ 5	17.42
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-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 167394507) is 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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(cc1N1c3cc4c(cc3B3c5ccc(C(C)(C)C)cc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccccc6)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 VMWIIWIZIHZHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H80BN3/c1-43-34-50-52(69(14,15)41-67(50,10)11)39-57(43)74-59-40-53-51(68(12,13)42-70(53,16)17)38-55(59)71-54-30-28-45(64(3,4)5)35-58(54)73(56-31-29-49-62(44(56)2)66(8,9)33-32-65(49,6)7)60-36-48(37-61(74)63(60)71)72(46-24-20-18-21-25-46)47-26-22-19-23-27-47/h18-31,34-40H,32-33,41-42H2,1-17H3.

What are the key properties of 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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?

5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 974.24 g/mol, XLogP of 17.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-18,18,20,20-tetramethyl-8-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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 167394507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).