11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine

C75H82BN3 — CID 167393991

About 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine

11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine (PubChem CID 167393991) has the molecular formula C75H82BN3 and a molecular weight of 1036.31 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine
• PubChem CID: 167393991
• Molecular Formula: C75H82BN3
• Molecular Weight: 1036.31 g/mol
• Exact Mass: 1035.66
• IUPAC Name: 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(N(c7ccccc7)c7ccccc7)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C75H82BN3/c1-69(2,3)49-31-34-63(54(39-49)48-25-19-16-20-26-48)79-65-46-60-58(74(12,13)47-75(60,14)15)44-62(65)76-61-43-57-59(73(10,11)38-37-72(57,8)9)45-64(61)78(52-32-33-55-56(40-52)71(6,7)36-35-70(55,4)5)66-41-53(42-67(79)68(66)76)77(50-27-21-17-22-28-50)51-29-23-18-24-30-51/h16-34,39-46H,35-38,47H2,1-15H3
• InChIKey: DABWMZUUQBFYRW-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.31
LogP ≤ 5	18.86
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-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

The IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine (CID 167393991) is 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine.

What is the SMILES notation for 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

The canonical SMILES for 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(N(c7ccccc7)c7ccccc7)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

The InChIKey is DABWMZUUQBFYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H82BN3/c1-69(2,3)49-31-34-63(54(39-49)48-25-19-16-20-26-48)79-65-46-60-58(74(12,13)47-75(60,14)15)44-62(65)76-61-43-57-59(73(10,11)38-37-72(57,8)9)45-64(61)78(52-32-33-55-56(40-52)71(6,7)36-35-70(55,4)5)66-41-53(42-67(79)68(66)76)77(50-27-21-17-22-28-50)51-29-23-18-24-30-51/h16-34,39-46H,35-38,47H2,1-15H3.

What are the key properties of 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine?

11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine has a molecular weight of 1036.31 g/mol, XLogP of 18.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,24,24-octamethyl-N,N-diphenyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaen-14-amine is sourced from PubChem (CID 167393991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).