5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C61H77BN2 — CID 167394123

About 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 167394123) has the molecular formula C61H77BN2 and a molecular weight of 849.11 g/mol. Its IUPAC name is 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 167394123
• Molecular Formula: C61H77BN2
• Molecular Weight: 849.11 g/mol
• Exact Mass: 848.62
• IUPAC Name: 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CC6(C)C)c4cc(C(C)(C)C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C61H77BN2/c1-36-26-41-44(57(10,11)25-24-56(41,8)9)32-48(36)64-49-27-37(54(2,3)4)20-23-46(49)62-47-31-43-45(61(18,19)35-60(43,16)17)33-50(47)63(51-28-38(55(5,6)7)29-52(64)53(51)62)39-21-22-40-42(30-39)59(14,15)34-58(40,12)13/h20-23,26-33H,24-25,34-35H2,1-19H3
• InChIKey: OWJVHKBRAVFCBK-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.11
LogP ≤ 5	14.94
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 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 167394123) is 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CC6(C)C)c4cc(C(C)(C)C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is OWJVHKBRAVFCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H77BN2/c1-36-26-41-44(57(10,11)25-24-56(41,8)9)32-48(36)64-49-27-37(54(2,3)4)20-23-46(49)62-47-31-43-45(61(18,19)35-60(43,16)17)33-50(47)63(51-28-38(55(5,6)7)29-52(64)53(51)62)39-21-22-40-42(30-39)59(14,15)34-58(40,12)13/h20-23,26-33H,24-25,34-35H2,1-19H3.

What are the key properties of 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 849.11 g/mol, XLogP of 14.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-ditert-butyl-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 167394123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).