11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C73H59BN2O2S2 — CID 171605519

About 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 171605519) has the molecular formula C73H59BN2O2S2 and a molecular weight of 1071.23 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 171605519
• Molecular Formula: C73H59BN2O2S2
• Molecular Weight: 1071.23 g/mol
• Exact Mass: 1070.41
• IUPAC Name: 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccc(-c4coc5ccccc45)cc1-c1ccccc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C73H59BN2O2S2/c1-43(2)48-37-61-67-62(38-48)76(60-32-28-47(36-54(60)45-21-13-10-14-22-45)58-42-78-64-26-18-16-24-52(58)64)69-56-40-50(73(6,7)8)30-34-66(56)80-71(69)74(67)70-68(55-39-49(72(3,4)5)29-33-65(55)79-70)75(61)59-31-27-46(35-53(59)44-19-11-9-12-20-44)57-41-77-63-25-17-15-23-51(57)63/h9-43H,1-8H3
• InChIKey: FJFWPTPHYIQAEV-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.23
LogP ≤ 5	20.08
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[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 171605519) is 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC(C)c1cc2c3c(c1)N(c1ccc(-c4coc5ccccc45)cc1-c1ccccc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1.

What is the InChIKey of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is FJFWPTPHYIQAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H59BN2O2S2/c1-43(2)48-37-61-67-62(38-48)76(60-32-28-47(36-54(60)45-21-13-10-14-22-45)58-42-78-64-26-18-16-24-52(58)64)69-56-40-50(73(6,7)8)30-34-66(56)80-71(69)74(67)70-68(55-39-49(72(3,4)5)29-33-65(55)79-70)75(61)59-31-27-46(35-53(59)44-19-11-9-12-20-44)57-41-77-63-25-17-15-23-51(57)63/h9-43H,1-8H3.

What are the key properties of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 1071.23 g/mol, XLogP of 20.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 171605519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).