11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine

C78H80BN3 — CID 167394534

About 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine

11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine (PubChem CID 167394534) has the molecular formula C78H80BN3 and a molecular weight of 1070.33 g/mol. Its IUPAC name is 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine.

Molecular Properties

• Compound Name: 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine
• PubChem CID: 167394534
• Molecular Formula: C78H80BN3
• Molecular Weight: 1070.33 g/mol
• Exact Mass: 1069.64
• IUPAC Name: 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(-c7ccccc7)cc5-c5ccccc5)c5cc(N(c7ccccc7)c7ccccc7)cc1c53)C(C)(C)CC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C78H80BN3/c1-50-40-58-61(75(6,7)38-36-73(58,2)3)46-67(50)82-69-47-62-59(74(4,5)37-39-76(62,8)9)44-64(69)79-65-45-60-63(78(12,13)49-77(60,10)11)48-68(65)81(66-35-34-53(51-26-18-14-19-27-51)41-57(66)52-28-20-15-21-29-52)70-42-56(43-71(82)72(70)79)80(54-30-22-16-23-31-54)55-32-24-17-25-33-55/h14-35,40-48H,36-39,49H2,1-13H3
• InChIKey: HUOOIRMYDLEWBH-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.33
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine?

The IUPAC name of 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine (CID 167394534) is 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine.

What is the SMILES notation for 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine?

The canonical SMILES for 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc(-c7ccccc7)cc5-c5ccccc5)c5cc(N(c7ccccc7)c7ccccc7)cc1c53)C(C)(C)CC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine?

The InChIKey is HUOOIRMYDLEWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H80BN3/c1-50-40-58-61(75(6,7)38-36-73(58,2)3)46-67(50)82-69-47-62-59(74(4,5)37-39-76(62,8)9)44-64(69)79-65-45-60-63(78(12,13)49-77(60,10)11)48-68(65)81(66-35-34-53(51-26-18-14-19-27-51)41-57(66)52-28-20-15-21-29-52)70-42-56(43-71(82)72(70)79)80(54-30-22-16-23-31-54)55-32-24-17-25-33-55/h14-35,40-48H,36-39,49H2,1-13H3.

What are the key properties of 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine?

11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine has a molecular weight of 1070.33 g/mol, XLogP of 19.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,4-diphenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaen-14-amine is sourced from PubChem (CID 167394534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).