11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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

C73H59BN2S4 — CID 171604900

About 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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 171604900) has the molecular formula C73H59BN2S4 and a molecular weight of 1103.37 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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: 171604900
• Molecular Formula: C73H59BN2S4
• Molecular Weight: 1103.37 g/mol
• Exact Mass: 1102.37
• IUPAC Name: 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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)c1cc2c3c(c1)N(c1ccc(-c4csc5ccccc45)cc1-c1ccccc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1ccc(-c2csc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C73H59BN2S4/c1-43(2)48-37-61-69-62(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)71-68(56-40-50(73(6,7)8)30-34-66(56)80-71)74(69)67-55-39-49(72(3,4)5)29-33-65(55)79-70(67)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: KUAAPPOGSCGDKU-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[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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 171604900) is 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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)c1cc2c3c(c1)N(c1ccc(-c4csc5ccccc45)cc1-c1ccccc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1ccc(-c2csc3ccccc23)cc1-c1ccccc1.

What is the InChIKey of 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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 KUAAPPOGSCGDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H59BN2S4/c1-43(2)48-37-61-69-62(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)71-68(56-40-50(73(6,7)8)30-34-66(56)80-71)74(69)67-55-39-49(72(3,4)5)29-33-65(55)79-70(67)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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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 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[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-14-propan-2-yl-9,19-dithia-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 171604900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).