15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene

C66H65BN2 — CID 174123124

About 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene

15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene (PubChem CID 174123124) has the molecular formula C66H65BN2 and a molecular weight of 897.07 g/mol. Its IUPAC name is 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene.

Molecular Properties

• Compound Name: 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene
• PubChem CID: 174123124
• Molecular Formula: C66H65BN2
• Molecular Weight: 897.07 g/mol
• Exact Mass: 896.52
• IUPAC Name: 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1-2)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C66H65BN2/c1-42-18-17-19-43(2)61(42)48-37-52-51-36-47(45-22-15-12-16-23-45)26-31-58(51)69(49-27-24-46(25-28-49)44-20-13-11-14-21-44)67-57-40-55-56(66(9,10)35-34-65(55,7)8)41-59(57)68(60(38-48)62(52)67)50-29-30-53-54(39-50)64(5,6)33-32-63(53,3)4/h11-31,36-41H,32-35H2,1-10H3
• InChIKey: BIRDGJXYZUODOX-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.07
LogP ≤ 5	16.71
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-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene?

The IUPAC name of 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene (CID 174123124) is 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene.

What is the SMILES notation for 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene?

The canonical SMILES for 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc1-2)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene?

The InChIKey is BIRDGJXYZUODOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H65BN2/c1-42-18-17-19-43(2)61(42)48-37-52-51-36-47(45-22-15-12-16-23-45)26-31-58(51)69(49-27-24-46(25-28-49)44-20-13-11-14-21-44)67-57-40-55-56(66(9,10)35-34-65(55,7)8)41-59(57)68(60(38-48)62(52)67)50-29-30-53-54(39-50)64(5,6)33-32-63(53,3)4/h11-31,36-41H,32-35H2,1-10H3.

What are the key properties of 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene?

15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene has a molecular weight of 897.07 g/mol, XLogP of 16.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-20-phenyl-24-(4-phenylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.018,23]pentacosa-2,4(9),10,13,15,17(25),18(23),19,21-nonaene is sourced from PubChem (CID 174123124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).