11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene

C59H45BN4O2 — CID 168753869

About 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene

11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene (PubChem CID 168753869) has the molecular formula C59H45BN4O2 and a molecular weight of 852.85 g/mol. Its IUPAC name is 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene.

Molecular Properties

• Compound Name: 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene
• PubChem CID: 168753869
• Molecular Formula: C59H45BN4O2
• Molecular Weight: 852.85 g/mol
• Exact Mass: 852.36
• IUPAC Name: 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c4c(n(-c5ccccc5)c1B3c1c(c3c(n1-c1ccccc1)CCCC3)N2c1cccc2c1oc1ccccc12)CCCC4
• InChI: InChI=1S/C59H45BN4O2/c1-36-34-49-53-50(35-36)64(48-31-17-27-42-40-23-11-15-33-52(40)66-57(42)48)55-44-25-9-13-29-46(44)62(38-20-6-3-7-21-38)59(55)60(53)58-54(43-24-8-12-28-45(43)61(58)37-18-4-2-5-19-37)63(49)47-30-16-26-41-39-22-10-14-32-51(39)65-56(41)47/h2-7,10-11,14-23,26-27,30-35H,8-9,12-13,24-25,28-29H2,1H3
• InChIKey: PVTZOYQXIXJZCY-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.85
LogP ≤ 5	13.22
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 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene?

The IUPAC name of 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene (CID 168753869) is 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene.

What is the SMILES notation for 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene?

The canonical SMILES for 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1c4c(n(-c5ccccc5)c1B3c1c(c3c(n1-c1ccccc1)CCCC3)N2c1cccc2c1oc1ccccc12)CCCC4.

What is the InChIKey of 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene?

The InChIKey is PVTZOYQXIXJZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45BN4O2/c1-36-34-49-53-50(35-36)64(48-31-17-27-42-40-23-11-15-33-52(40)66-57(42)48)55-44-25-9-13-29-46(44)62(38-20-6-3-7-21-38)59(55)60(53)58-54(43-24-8-12-28-45(43)61(58)37-18-4-2-5-19-37)63(49)47-30-16-26-41-39-22-10-14-32-51(39)65-56(41)47/h2-7,10-11,14-23,26-27,30-35H,8-9,12-13,24-25,28-29H2,1H3.

What are the key properties of 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene?

11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene has a molecular weight of 852.85 g/mol, XLogP of 13.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene is sourced from PubChem (CID 168753869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).