21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene

C59H73BN2 — CID 167390861

About 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene

21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene (PubChem CID 167390861) has the molecular formula C59H73BN2 and a molecular weight of 821.06 g/mol. Its IUPAC name is 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene.

Molecular Properties

• Compound Name: 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene
• PubChem CID: 167390861
• Molecular Formula: C59H73BN2
• Molecular Weight: 821.06 g/mol
• Exact Mass: 820.59
• IUPAC Name: 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C59H73BN2/c1-34-23-50-52-51(24-34)62(47-30-43-39(26-36(47)3)57(13,14)33-59(43,17)18)49-31-41-40(54(7,8)21-22-55(41,9)10)28-45(49)60(52)44-20-19-37(53(4,5)6)27-48(44)61(50)46-29-42-38(25-35(46)2)56(11,12)32-58(42,15)16/h19-20,23-31H,21-22,32-33H2,1-18H3
• InChIKey: WADOMRFPMFJQAH-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.06
LogP ≤ 5	14.26
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 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene?

The IUPAC name of 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene (CID 167390861) is 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene.

What is the SMILES notation for 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene?

The canonical SMILES for 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene?

The InChIKey is WADOMRFPMFJQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H73BN2/c1-34-23-50-52-51(24-34)62(47-30-43-39(26-36(47)3)57(13,14)33-59(43,17)18)49-31-41-40(54(7,8)21-22-55(41,9)10)28-45(49)60(52)44-20-19-37(53(4,5)6)27-48(44)61(50)46-29-42-38(25-35(46)2)56(11,12)32-58(42,15)16/h19-20,23-31H,21-22,32-33H2,1-18H3.

What are the key properties of 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene?

21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene has a molecular weight of 821.06 g/mol, XLogP of 14.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-5,5,8,8,15-pentamethyl-12,18-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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-nonaene is sourced from PubChem (CID 167390861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).