21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine

C89H97BN4 — CID 167393704

About 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine

21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine (PubChem CID 167393704) has the molecular formula C89H97BN4 and a molecular weight of 1233.59 g/mol. Its IUPAC name is 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine.

Molecular Properties

• Compound Name: 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine
• PubChem CID: 167393704
• Molecular Formula: C89H97BN4
• Molecular Weight: 1233.59 g/mol
• Exact Mass: 1232.78
• IUPAC Name: 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine
• SMILES: CC1(C)Cc2cccc(CCN3c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4B4c5cc6c(cc5N(CCc5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N(c7ccccc7)c7ccccc7)cc3c54)C(C)(C)CCC6(C)C)c2C1
• InChI: InChI=1S/C89H97BN4/c1-84(2,3)64-36-40-69(41-37-64)93(70-42-38-65(39-43-70)85(4,5)6)71-44-45-77-79(53-71)91(50-46-61-28-25-29-63-58-87(10,11)59-74(61)63)81-54-72(94(67-30-21-17-22-31-67)68-32-23-18-24-33-68)55-82-83(81)90(77)78-56-75-76(89(14,15)49-48-88(75,12)13)57-80(78)92(82)51-47-62-34-35-66(86(7,8)9)52-73(62)60-26-19-16-20-27-60/h16-45,52-57H,46-51,58-59H2,1-15H3
• InChIKey: SFCXZOQXAFJKCJ-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.59
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine?

The IUPAC name of 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine (CID 167393704) is 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine.

What is the SMILES notation for 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine?

The canonical SMILES for 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine is CC1(C)Cc2cccc(CCN3c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc4B4c5cc6c(cc5N(CCc5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(N(c7ccccc7)c7ccccc7)cc3c54)C(C)(C)CCC6(C)C)c2C1.

What is the InChIKey of 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine?

The InChIKey is SFCXZOQXAFJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H97BN4/c1-84(2,3)64-36-40-69(41-37-64)93(70-42-38-65(39-43-70)85(4,5)6)71-44-45-77-79(53-71)91(50-46-61-28-25-29-63-58-87(10,11)59-74(61)63)81-54-72(94(67-30-21-17-22-31-67)68-32-23-18-24-33-68)55-82-83(81)90(77)78-56-75-76(89(14,15)49-48-88(75,12)13)57-80(78)92(82)51-47-62-34-35-66(86(7,8)9)52-73(62)60-26-19-16-20-27-60/h16-45,52-57H,46-51,58-59H2,1-15H3.

What are the key properties of 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine?

21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine has a molecular weight of 1233.59 g/mol, XLogP of 21.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-N,21-N-bis(4-tert-butylphenyl)-12-[2-(4-tert-butyl-2-phenylphenyl)ethyl]-18-[2-(2,2-dimethyl-1,3-dihydroinden-4-yl)ethyl]-5,5,8,8-tetramethyl-15-N,15-N-diphenyl-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-15,21-diamine is sourced from PubChem (CID 167393704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).