8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine

C71H56BN3O3 — CID 171049637

About 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine

8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine (PubChem CID 171049637) has the molecular formula C71H56BN3O3 and a molecular weight of 1010.06 g/mol. Its IUPAC name is 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine.

Molecular Properties

• Compound Name: 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine
• PubChem CID: 171049637
• Molecular Formula: C71H56BN3O3
• Molecular Weight: 1010.06 g/mol
• Exact Mass: 1009.44
• IUPAC Name: 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1OCO4)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C71H56BN3O3/c1-44-35-62-67-63(36-44)75(52-28-26-49(27-29-52)70(2,3)4)68-60(33-34-65-69(68)77-43-76-65)72(67)59-32-30-53(73(50-18-9-7-10-19-50)51-20-11-8-12-21-51)42-61(59)74(62)54-38-47(37-48(39-54)66-41-46-17-13-16-24-64(46)78-66)45-25-31-56-55-22-14-15-23-57(55)71(5,6)58(56)40-45/h7-42H,43H2,1-6H3
• InChIKey: FORCQLMMKYGHEM-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 41.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.06
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine?

The IUPAC name of 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine (CID 171049637) is 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine.

What is the SMILES notation for 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine?

The canonical SMILES for 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1OCO4)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine?

The InChIKey is FORCQLMMKYGHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56BN3O3/c1-44-35-62-67-63(36-44)75(52-28-26-49(27-29-52)70(2,3)4)68-60(33-34-65-69(68)77-43-76-65)72(67)59-32-30-53(73(50-18-9-7-10-19-50)51-20-11-8-12-21-51)42-61(59)74(62)54-38-47(37-48(39-54)66-41-46-17-13-16-24-64(46)78-66)45-25-31-56-55-22-14-15-23-57(55)71(5,6)58(56)40-45/h7-42H,43H2,1-6H3.

What are the key properties of 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine?

8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine has a molecular weight of 1010.06 g/mol, XLogP of 16.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9,11,13(24),15(23),16(20),21-nonaen-5-amine is sourced from PubChem (CID 171049637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).