11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene

C74H61BN2O4 — CID 171604921

About 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene

11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene (PubChem CID 171604921) has the molecular formula C74H61BN2O4 and a molecular weight of 1053.12 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
• PubChem CID: 171604921
• Molecular Formula: C74H61BN2O4
• Molecular Weight: 1053.12 g/mol
• Exact Mass: 1052.47
• IUPAC Name: 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4coc5ccccc45)cc1-c1ccccc1)c1oc4ccc(C(C)(C)C)cc4c1B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C74H61BN2O4/c1-72(2,3)48-30-34-65-55(38-48)67-70(80-65)76(59-32-28-46(36-53(59)44-20-12-10-13-21-44)57-42-78-63-26-18-16-24-51(57)63)61-40-50(74(7,8)9)41-62-69(61)75(67)68-56-39-49(73(4,5)6)31-35-66(56)81-71(68)77(62)60-33-29-47(37-54(60)45-22-14-11-15-23-45)58-43-79-64-27-19-17-25-52(58)64/h10-43H,1-9H3
• InChIKey: ANLJUUSGBQZOMW-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.12
LogP ≤ 5	19.31
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]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The IUPAC name of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene (CID 171604921) is 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene.

What is the SMILES notation for 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The canonical SMILES for 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4coc5ccccc45)cc1-c1ccccc1)c1oc4ccc(C(C)(C)C)cc4c1B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1.

What is the InChIKey of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The InChIKey is ANLJUUSGBQZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61BN2O4/c1-72(2,3)48-30-34-65-55(38-48)67-70(80-65)76(59-32-28-46(36-53(59)44-20-12-10-13-21-44)57-42-78-63-26-18-16-24-51(57)63)61-40-50(74(7,8)9)41-62-69(61)75(67)68-56-39-49(73(4,5)6)31-35-66(56)81-71(68)77(62)60-33-29-47(37-54(60)45-22-14-11-15-23-45)58-43-79-64-27-19-17-25-52(58)64/h10-43H,1-9H3.

What are the key properties of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene has a molecular weight of 1053.12 g/mol, XLogP of 19.31, 6 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]-5,14,23-tritert-butyl-9,19-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12,14,16(27),18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171604921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).