19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene

C67H63BN2O3 — CID 171049850

About 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene

19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene (PubChem CID 171049850) has the molecular formula C67H63BN2O3 and a molecular weight of 955.06 g/mol. Its IUPAC name is 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene.

Molecular Properties

• Compound Name: 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
• PubChem CID: 171049850
• Molecular Formula: C67H63BN2O3
• Molecular Weight: 955.06 g/mol
• Exact Mass: 954.49
• IUPAC Name: 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCCCO4)B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C67H63BN2O3/c1-39-29-56-61-57(30-39)70(62-40(2)31-47(32-41(62)3)66(7,8)9)63-53(24-26-59-64(63)72-28-16-27-71-59)68(61)54-38-46(65(4,5)6)22-25-55(54)69(56)48-34-44(33-45(35-48)60-37-43-17-12-15-20-58(43)73-60)42-21-23-50-49-18-13-14-19-51(49)67(10,11)52(50)36-42/h12-15,17-26,29-38H,16,27-28H2,1-11H3
• InChIKey: IVVFZBDDSNXRTR-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.06
LogP ≤ 5	15.84
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 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The IUPAC name of 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene (CID 171049850) is 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene.

What is the SMILES notation for 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The canonical SMILES for 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCCCO4)B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The InChIKey is IVVFZBDDSNXRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63BN2O3/c1-39-29-56-61-57(30-39)70(62-40(2)31-47(32-41(62)3)66(7,8)9)63-53(24-26-59-64(63)72-28-16-27-71-59)68(61)54-38-46(65(4,5)6)22-25-55(54)69(56)48-34-44(33-45(35-48)60-37-43-17-12-15-20-58(43)73-60)42-21-23-50-49-18-13-14-19-51(49)67(10,11)52(50)36-42/h12-15,17-26,29-38H,16,27-28H2,1-11H3.

What are the key properties of 19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene has a molecular weight of 955.06 g/mol, XLogP of 15.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-23-tert-butyl-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene is sourced from PubChem (CID 171049850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).