8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine

C64H56BN3O2 — CID 171049889

About 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine

8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine (PubChem CID 171049889) has the molecular formula C64H56BN3O2 and a molecular weight of 909.98 g/mol. Its IUPAC name is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine
• PubChem CID: 171049889
• Molecular Formula: C64H56BN3O2
• Molecular Weight: 909.98 g/mol
• Exact Mass: 909.45
• IUPAC Name: 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCO4
• InChI: InChI=1S/C64H56BN3O2/c1-42-33-58-62-59(34-42)68(53-36-45(43-23-27-47(28-24-43)63(2,3)4)35-46(37-53)44-25-29-48(30-26-44)64(5,6)7)56-38-52(66(49-17-11-8-12-18-49)50-19-13-9-14-20-50)31-32-54(56)65(62)55-39-60-61(70-41-69-60)40-57(55)67(58)51-21-15-10-16-22-51/h8-40H,41H2,1-7H3
• InChIKey: BBWIGUWYCWQGPO-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.98
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The IUPAC name of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine (CID 171049889) is 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine.

What is the SMILES notation for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The canonical SMILES for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCO4.

What is the InChIKey of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The InChIKey is BBWIGUWYCWQGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56BN3O2/c1-42-33-58-62-59(34-42)68(53-36-45(43-23-27-47(28-24-43)63(2,3)4)35-46(37-53)44-25-29-48(30-26-44)64(5,6)7)56-38-52(66(49-17-11-8-12-18-49)50-19-13-9-14-20-50)31-32-54(56)65(62)55-39-60-61(70-41-69-60)40-57(55)67(58)51-21-15-10-16-22-51/h8-40H,41H2,1-7H3.

What are the key properties of 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine has a molecular weight of 909.98 g/mol, XLogP of 15.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(4-tert-butylphenyl)phenyl]-11-methyl-N,N,14-triphenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 171049889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).