11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene

C79H55BN2O6 — CID 171049417

About 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene

11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene (PubChem CID 171049417) has the molecular formula C79H55BN2O6 and a molecular weight of 1139.13 g/mol. Its IUPAC name is 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene.

Molecular Properties

• Compound Name: 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene
• PubChem CID: 171049417
• Molecular Formula: C79H55BN2O6
• Molecular Weight: 1139.13 g/mol
• Exact Mass: 1138.42
• IUPAC Name: 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4cc5ccccc5o4)c1)c1cc4c(cc1B3c1cc3c(cc1N2c1cc(-c2ccc5c(c2)C(C)(C)c2ccccc2-5)cc(-c2cc5ccccc5o2)c1)OCO3)OCO4
• InChI: InChI=1S/C79H55BN2O6/c1-44-26-67-77-68(27-44)82(54-31-50(29-52(33-54)72-37-48-15-7-13-21-70(48)88-72)46-23-25-58-56-17-9-11-19-60(56)79(4,5)62(58)35-46)66-41-76-74(84-43-86-76)39-64(66)80(77)63-38-73-75(85-42-83-73)40-65(63)81(67)53-30-49(28-51(32-53)71-36-47-14-6-12-20-69(47)87-71)45-22-24-57-55-16-8-10-18-59(55)78(2,3)61(57)34-45/h6-41H,42-43H2,1-5H3
• InChIKey: DOYNHYMCQUVHNH-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 69.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.13
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The IUPAC name of 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene (CID 171049417) is 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene.

What is the SMILES notation for 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The canonical SMILES for 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene is Cc1cc2c3c(c1)N(c1cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4cc5ccccc5o4)c1)c1cc4c(cc1B3c1cc3c(cc1N2c1cc(-c2ccc5c(c2)C(C)(C)c2ccccc2-5)cc(-c2cc5ccccc5o2)c1)OCO3)OCO4.

What is the InChIKey of 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The InChIKey is DOYNHYMCQUVHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H55BN2O6/c1-44-26-67-77-68(27-44)82(54-31-50(29-52(33-54)72-37-48-15-7-13-21-70(48)88-72)46-23-25-58-56-17-9-11-19-60(56)79(4,5)62(58)35-46)66-41-76-74(84-43-86-76)39-64(66)80(77)63-38-73-75(85-42-83-73)40-65(63)81(67)53-30-49(28-51(32-53)71-36-47-14-6-12-20-69(47)87-71)45-22-24-57-55-16-8-10-18-59(55)78(2,3)61(57)34-45/h6-41H,42-43H2,1-5H3.

What are the key properties of 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene has a molecular weight of 1139.13 g/mol, XLogP of 18.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-14-methyl-5,7,21,23-tetraoxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene is sourced from PubChem (CID 171049417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).