11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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

C62H53BN2O2S2 — CID 171605647

About 11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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[3-(1-benzothiophen-2-yl)phenyl]-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 171605647) has the molecular formula C62H53BN2O2S2 and a molecular weight of 933.06 g/mol. Its IUPAC name is 11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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[3-(1-benzothiophen-2-yl)phenyl]-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: 171605647
• Molecular Formula: C62H53BN2O2S2
• Molecular Weight: 933.06 g/mol
• Exact Mass: 932.36
• IUPAC Name: 11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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(c1cccc(-c4cc5ccccc5s4)c1)c1oc4ccc(C(C)(C)C)cc4c1B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1cccc(-c2cc3ccccc3s2)c1
• InChI: InChI=1S/C62H53BN2O2S2/c1-60(2,3)40-24-26-49-45(32-40)55-58(66-49)64(43-20-14-18-36(28-43)53-30-38-16-10-12-22-51(38)68-53)47-34-42(62(7,8)9)35-48-57(47)63(55)56-46-33-41(61(4,5)6)25-27-50(46)67-59(56)65(48)44-21-15-19-37(29-44)54-31-39-17-11-13-23-52(39)69-54/h10-35H,1-9H3
• InChIKey: SZPKGWXPMAYKOG-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.06
LogP ≤ 5	16.92
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[3-(1-benzothiophen-2-yl)phenyl]-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[3-(1-benzothiophen-2-yl)phenyl]-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 171605647) is 11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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[3-(1-benzothiophen-2-yl)phenyl]-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[3-(1-benzothiophen-2-yl)phenyl]-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(c1cccc(-c4cc5ccccc5s4)c1)c1oc4ccc(C(C)(C)C)cc4c1B3c1c(oc3ccc(C(C)(C)C)cc13)N2c1cccc(-c2cc3ccccc3s2)c1.

What is the InChIKey of 11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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 SZPKGWXPMAYKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H53BN2O2S2/c1-60(2,3)40-24-26-49-45(32-40)55-58(66-49)64(43-20-14-18-36(28-43)53-30-38-16-10-12-22-51(38)68-53)47-34-42(62(7,8)9)35-48-57(47)63(55)56-46-33-41(61(4,5)6)25-27-50(46)67-59(56)65(48)44-21-15-19-37(29-44)54-31-39-17-11-13-23-52(39)69-54/h10-35H,1-9H3.

What are the key properties of 11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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[3-(1-benzothiophen-2-yl)phenyl]-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 933.06 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3-(1-benzothiophen-2-yl)phenyl]-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 171605647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).