15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine

C68H70BN3 — CID 166566505

About 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine

15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine (PubChem CID 166566505) has the molecular formula C68H70BN3 and a molecular weight of 940.14 g/mol. Its IUPAC name is 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine
• PubChem CID: 166566505
• Molecular Formula: C68H70BN3
• Molecular Weight: 940.14 g/mol
• Exact Mass: 939.57
• IUPAC Name: 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C68H70BN3/c1-64(2,3)46-39-61-63-62(40-46)72(58-30-22-21-29-51(58)45-23-15-12-16-24-45)59-42-50(70(47-25-17-13-18-26-47)48-27-19-14-20-28-48)32-34-56(59)69(63)57-43-54-55(68(10,11)38-37-67(54,8)9)44-60(57)71(61)49-31-33-52-53(41-49)66(6,7)36-35-65(52,4)5/h12-34,39-44H,35-38H2,1-11H3
• InChIKey: KEDMLQJTMHAOHN-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.14
LogP ≤ 5	16.90
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 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine (CID 166566505) is 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine?

The InChIKey is KEDMLQJTMHAOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70BN3/c1-64(2,3)46-39-61-63-62(40-46)72(58-30-22-21-29-51(58)45-23-15-12-16-24-45)59-42-50(70(47-25-17-13-18-26-47)48-27-19-14-20-28-48)32-34-56(59)69(63)57-43-54-55(68(10,11)38-37-67(54,8)9)44-60(57)71(61)49-31-33-52-53(41-49)66(6,7)36-35-65(52,4)5/h12-34,39-44H,35-38H2,1-11H3.

What are the key properties of 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine?

15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine has a molecular weight of 940.14 g/mol, XLogP of 16.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-5,5,8,8-tetramethyl-N,N-diphenyl-18-(2-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-nonaen-21-amine is sourced from PubChem (CID 166566505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).