11,17-bis[5-(1-benzothiophen-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

C73H59BN2S4 — CID 171605089

About 11,17-bis[5-(1-benzothiophen-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[5-(1-benzothiophen-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 171605089) has the molecular formula C73H59BN2S4 and a molecular weight of 1103.37 g/mol. Its IUPAC name is 11,17-bis[5-(1-benzothiophen-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[5-(1-benzothiophen-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: 171605089
• Molecular Formula: C73H59BN2S4
• Molecular Weight: 1103.37 g/mol
• Exact Mass: 1102.37
• IUPAC Name: 11,17-bis[5-(1-benzothiophen-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(c1cc(-c4csc5ccccc45)ccc1-c1ccccc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1cc(-c2csc3ccccc23)ccc1-c1ccccc1
• InChI: InChI=1S/C73H59BN2S4/c1-43(2)48-37-61-67-62(38-48)76(60-36-47(28-32-52(60)45-21-13-10-14-22-45)58-42-78-64-26-18-16-24-54(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)59-35-46(27-31-51(59)44-19-11-9-12-20-44)57-41-77-63-25-17-15-23-53(57)63/h9-43H,1-8H3
• InChIKey: QJCBPZWOIKZSJH-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.37
LogP ≤ 5	21.01
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-(1-benzothiophen-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[5-(1-benzothiophen-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 171605089) is 11,17-bis[5-(1-benzothiophen-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[5-(1-benzothiophen-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[5-(1-benzothiophen-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(c1cc(-c4csc5ccccc45)ccc1-c1ccccc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1cc(-c2csc3ccccc23)ccc1-c1ccccc1.

What is the InChIKey of 11,17-bis[5-(1-benzothiophen-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 QJCBPZWOIKZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H59BN2S4/c1-43(2)48-37-61-67-62(38-48)76(60-36-47(28-32-52(60)45-21-13-10-14-22-45)58-42-78-64-26-18-16-24-54(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)59-35-46(27-31-51(59)44-19-11-9-12-20-44)57-41-77-63-25-17-15-23-53(57)63/h9-43H,1-8H3.

What are the key properties of 11,17-bis[5-(1-benzothiophen-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[5-(1-benzothiophen-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 1103.37 g/mol, XLogP of 21.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[5-(1-benzothiophen-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 171605089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).