15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C70H81BN2 — CID 167391373

About 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167391373) has the molecular formula C70H81BN2 and a molecular weight of 961.24 g/mol. Its IUPAC name is 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167391373
• Molecular Formula: C70H81BN2
• Molecular Weight: 961.24 g/mol
• Exact Mass: 960.65
• IUPAC Name: 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC5(C)C)c(-c2ccccc2-c2ccccc2)c1
• InChI: InChI=1S/C70H81BN2/c1-64(2,3)45-28-32-58(51(37-45)50-26-22-21-25-49(50)44-23-19-18-20-24-44)73-59-38-46(65(4,5)6)27-31-56(59)71-57-42-54-55(70(16,17)36-35-69(54,14)15)43-60(57)72(61-39-47(66(7,8)9)40-62(73)63(61)71)48-29-30-52-53(41-48)68(12,13)34-33-67(52,10)11/h18-32,37-43H,33-36H2,1-17H3
• InChIKey: SNNBJSZVIFCEDL-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.24
LogP ≤ 5	17.69
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 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167391373) is 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(C(C)(C)C)cc2c43)C(C)(C)CCC5(C)C)c(-c2ccccc2-c2ccccc2)c1.

What is the InChIKey of 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is SNNBJSZVIFCEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H81BN2/c1-64(2,3)45-28-32-58(51(37-45)50-26-22-21-25-49(50)44-23-19-18-20-24-44)73-59-38-46(65(4,5)6)27-31-56(59)71-57-42-54-55(70(16,17)36-35-69(54,14)15)43-60(57)72(61-39-47(66(7,8)9)40-62(73)63(61)71)48-29-30-52-53(41-48)68(12,13)34-33-67(52,10)11/h18-32,37-43H,33-36H2,1-17H3.

What are the key properties of 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 961.24 g/mol, XLogP of 17.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-ditert-butyl-18-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167391373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).