4,11-ditert-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)-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-nonaene

C62H79BN2 — CID 167391476

About 4,11-ditert-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)-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-nonaene

4,11-ditert-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)-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-nonaene (PubChem CID 167391476) has the molecular formula C62H79BN2 and a molecular weight of 863.14 g/mol. Its IUPAC name is 4,11-ditert-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)-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-nonaene.

Molecular Properties

• Compound Name: 4,11-ditert-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)-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-nonaene
• PubChem CID: 167391476
• Molecular Formula: C62H79BN2
• Molecular Weight: 863.14 g/mol
• Exact Mass: 862.63
• IUPAC Name: 4,11-ditert-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)-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-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C62H79BN2/c1-36-27-41-43(61(17,18)34-59(41,13)14)32-49(36)65-50-33-44-42(60(15,16)35-62(44,19)20)31-46(50)63-45-28-38(55(3,4)5)21-23-48(45)64(51-29-39(56(6,7)8)30-52(65)54(51)63)47-24-22-40-53(37(47)2)58(11,12)26-25-57(40,9)10/h21-24,27-33H,25-26,34-35H2,1-20H3
• InChIKey: MOQNKBPVYGCHHQ-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.14
LogP ≤ 5	15.25
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 4,11-ditert-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)-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-nonaene?

The IUPAC name of 4,11-ditert-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)-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-nonaene (CID 167391476) is 4,11-ditert-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)-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-nonaene.

What is the SMILES notation for 4,11-ditert-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)-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-nonaene?

The canonical SMILES for 4,11-ditert-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)-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-nonaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5N(c5ccc6c(c5C)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 4,11-ditert-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)-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-nonaene?

The InChIKey is MOQNKBPVYGCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H79BN2/c1-36-27-41-43(61(17,18)34-59(41,13)14)32-49(36)65-50-33-44-42(60(15,16)35-62(44,19)20)31-46(50)63-45-28-38(55(3,4)5)21-23-48(45)64(51-29-39(56(6,7)8)30-52(65)54(51)63)47-24-22-40-53(37(47)2)58(11,12)26-25-57(40,9)10/h21-24,27-33H,25-26,34-35H2,1-20H3.

What are the key properties of 4,11-ditert-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)-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-nonaene?

4,11-ditert-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)-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-nonaene has a molecular weight of 863.14 g/mol, XLogP of 15.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-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)-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-nonaene is sourced from PubChem (CID 167391476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).