19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine

C75H64BN3O3 — CID 171049399

About 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine

19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine (PubChem CID 171049399) has the molecular formula C75H64BN3O3 and a molecular weight of 1066.17 g/mol. Its IUPAC name is 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine.

Molecular Properties

• Compound Name: 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine
• PubChem CID: 171049399
• Molecular Formula: C75H64BN3O3
• Molecular Weight: 1066.17 g/mol
• Exact Mass: 1065.50
• IUPAC Name: 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1)OCCCO4
• InChI: InChI=1S/C75H64BN3O3/c1-46-34-66-72-67(35-46)79(73-47(2)36-53(37-48(73)3)74(4,5)6)65-45-71-70(80-32-19-33-81-71)44-63(65)76(72)62-31-29-56(77(54-21-11-9-12-22-54)55-23-13-10-14-24-55)43-64(62)78(66)57-39-51(38-52(40-57)69-42-50-20-15-18-27-68(50)82-69)49-28-30-59-58-25-16-17-26-60(58)75(7,8)61(59)41-49/h9-18,20-31,34-45H,19,32-33H2,1-8H3
• InChIKey: WEMQREHBDZFWET-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 41.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.17
LogP ≤ 5	18.01
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 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

The IUPAC name of 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine (CID 171049399) is 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine.

What is the SMILES notation for 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

The canonical SMILES for 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1)OCCCO4.

What is the InChIKey of 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

The InChIKey is WEMQREHBDZFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H64BN3O3/c1-46-34-66-72-67(35-46)79(73-47(2)36-53(37-48(73)3)74(4,5)6)65-45-71-70(80-32-19-33-81-71)44-63(65)76(72)62-31-29-56(77(54-21-11-9-12-22-54)55-23-13-10-14-24-55)43-64(62)78(66)57-39-51(38-52(40-57)69-42-50-20-15-18-27-68(50)82-69)49-28-30-59-58-25-16-17-26-60(58)75(7,8)61(59)41-49/h9-18,20-31,34-45H,19,32-33H2,1-8H3.

What are the key properties of 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine?

19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine has a molecular weight of 1066.17 g/mol, XLogP of 18.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine is sourced from PubChem (CID 171049399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).