11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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

C74H61BN2S4 — CID 171605567

About 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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 171605567) has the molecular formula C74H61BN2S4 and a molecular weight of 1117.40 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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: 171605567
• Molecular Formula: C74H61BN2S4
• Molecular Weight: 1117.40 g/mol
• Exact Mass: 1116.38
• IUPAC Name: 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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)(C)c1cc2c3c(c1)N(c1ccc(-c4csc5ccccc45)cc1-c1ccccc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2csc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C74H61BN2S4/c1-72(2,3)48-30-34-65-55(38-48)68-70(80-65)75-67-61(76(68)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)40-50(74(7,8)9)41-62(67)77(69-56-39-49(73(4,5)6)31-35-66(56)81-71(69)75)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: XHVHGCANUYJDLH-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.40
LogP ≤ 5	21.19
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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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 171605567) is 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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)(C)c1cc2c3c(c1)N(c1ccc(-c4csc5ccccc45)cc1-c1ccccc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2csc3ccccc23)cc1-c1ccccc1.

What is the InChIKey of 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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 XHVHGCANUYJDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61BN2S4/c1-72(2,3)48-30-34-65-55(38-48)68-70(80-65)75-67-61(76(68)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)40-50(74(7,8)9)41-62(67)77(69-56-39-49(73(4,5)6)31-35-66(56)81-71(69)75)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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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 1117.40 g/mol, XLogP of 21.19, 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-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-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 171605567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).