11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

C50H29BN2O2S2 — CID 171729043

About 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (PubChem CID 171729043) has the molecular formula C50H29BN2O2S2 and a molecular weight of 764.74 g/mol. Its IUPAC name is 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
• PubChem CID: 171729043
• Molecular Formula: C50H29BN2O2S2
• Molecular Weight: 764.74 g/mol
• Exact Mass: 764.18
• IUPAC Name: 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
• SMILES: c1ccc(-c2ccc3occc3c2N2c3cccc4c3B(c3sc5ccccc5c3N4c3c(-c4ccccc4)ccc4occc34)c3c2sc2ccccc32)cc1
• InChI: InChI=1S/C50H29BN2O2S2/c1-3-12-30(13-4-1)32-22-24-40-34(26-28-54-40)46(32)52-38-18-11-19-39-45(38)51(49-48(52)37-17-8-10-21-43(37)56-49)44-36-16-7-9-20-42(36)57-50(44)53(39)47-33(31-14-5-2-6-15-31)23-25-41-35(47)27-29-55-41/h1-29H
• InChIKey: FDGWATIAQQPWBD-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.74
LogP ≤ 5	13.02
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-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

The IUPAC name of 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (CID 171729043) is 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.

What is the SMILES notation for 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

The canonical SMILES for 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is c1ccc(-c2ccc3occc3c2N2c3cccc4c3B(c3sc5ccccc5c3N4c3c(-c4ccccc4)ccc4occc34)c3c2sc2ccccc32)cc1.

What is the InChIKey of 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

The InChIKey is FDGWATIAQQPWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29BN2O2S2/c1-3-12-30(13-4-1)32-22-24-40-34(26-28-54-40)46(32)52-38-18-11-19-39-45(38)51(49-48(52)37-17-8-10-21-43(37)56-49)44-36-16-7-9-20-42(36)57-50(44)53(39)47-33(31-14-5-2-6-15-31)23-25-41-35(47)27-29-55-41/h1-29H.

What are the key properties of 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?

11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene has a molecular weight of 764.74 g/mol, XLogP of 13.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 171729043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).