2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene

C68H61BN2O2 — CID 174132797

About 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene

2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene (PubChem CID 174132797) has the molecular formula C68H61BN2O2 and a molecular weight of 949.06 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene
• PubChem CID: 174132797
• Molecular Formula: C68H61BN2O2
• Molecular Weight: 949.06 g/mol
• Exact Mass: 948.48
• IUPAC Name: 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1ccccc1c5-c1ccc5c(c1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C5(C)C)Oc1ccccc1O4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C68H61BN2O2/c1-40-34-50-51(67(7,8)33-32-66(50,5)6)37-54(40)70-55-39-60-59(72-57-26-18-19-27-58(57)73-60)38-52(55)69-63-56(70)35-42-22-14-15-23-44(42)61(63)46-29-30-49-62(45-24-16-17-25-48(45)68(49,9)10)64(46)71(69)53-31-28-43(65(2,3)4)36-47(53)41-20-12-11-13-21-41/h11-31,34-39H,32-33H2,1-10H3
• InChIKey: FRKPVWBQAOANTH-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.06
LogP ≤ 5	17.37
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 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene?

The IUPAC name of 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene (CID 174132797) is 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene.

What is the SMILES notation for 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene?

The canonical SMILES for 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1ccccc1c5-c1ccc5c(c1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C5(C)C)Oc1ccccc1O4)C(C)(C)CCC2(C)C.

What is the InChIKey of 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene?

The InChIKey is FRKPVWBQAOANTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2O2/c1-40-34-50-51(67(7,8)33-32-66(50,5)6)37-54(40)70-55-39-60-59(72-57-26-18-19-27-58(57)73-60)38-52(55)69-63-56(70)35-42-22-14-15-23-44(42)61(63)46-29-30-49-62(45-24-16-17-25-48(45)68(49,9)10)64(46)71(69)53-31-28-43(65(2,3)4)36-47(53)41-20-12-11-13-21-41/h11-31,34-39H,32-33H2,1-10H3.

What are the key properties of 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene?

2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene has a molecular weight of 949.06 g/mol, XLogP of 17.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-25-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29,36-dioxa-2,25-diaza-1-boradecacyclo[22.15.1.03,15.04,12.05,10.016,40.017,22.026,39.028,37.030,35]tetraconta-3(15),4(12),5,7,9,13,16(40),17,19,21,23,26,28(37),30,32,34,38-heptadecaene is sourced from PubChem (CID 174132797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).