15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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

C61H71BN2 — CID 167392364

About 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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

15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 167392364) has the molecular formula C61H71BN2 and a molecular weight of 843.07 g/mol. Its IUPAC name is 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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: 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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: 167392364
• Molecular Formula: C61H71BN2
• Molecular Weight: 843.07 g/mol
• Exact Mass: 842.57
• IUPAC Name: 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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: Cc1ccc(-c2ccccc2)cc1N1c2ccc(C(C)(C)C)cc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C61H71BN2/c1-38-21-22-40(39-19-17-16-18-20-39)31-51(38)64-50-26-23-41(56(2,3)4)32-48(50)62-49-36-46-47(61(14,15)30-29-60(46,12)13)37-52(49)63(53-33-42(57(5,6)7)34-54(64)55(53)62)43-24-25-44-45(35-43)59(10,11)28-27-58(44,8)9/h16-26,31-37H,27-30H2,1-15H3
• InChIKey: YLGYNDSHBVUFJE-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.07
LogP ≤ 5	15.04
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 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 167392364) is 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 Cc1ccc(-c2ccccc2)cc1N1c2ccc(C(C)(C)C)cc2B2c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C.

What is the InChIKey of 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 YLGYNDSHBVUFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H71BN2/c1-38-21-22-40(39-19-17-16-18-20-39)31-51(38)64-50-26-23-41(56(2,3)4)32-48(50)62-49-36-46-47(61(14,15)30-29-60(46,12)13)37-52(49)63(53-33-42(57(5,6)7)34-54(64)55(53)62)43-24-25-44-45(35-43)59(10,11)28-27-58(44,8)9/h16-26,31-37H,27-30H2,1-15H3.

What are the key properties of 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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?

15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 843.07 g/mol, XLogP of 15.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22-ditert-butyl-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-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 167392364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).