11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene

C70H53BN2S4 — CID 171604997

About 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene

11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene (PubChem CID 171604997) has the molecular formula C70H53BN2S4 and a molecular weight of 1061.29 g/mol. Its IUPAC name is 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene
• PubChem CID: 171604997
• Molecular Formula: C70H53BN2S4
• Molecular Weight: 1061.29 g/mol
• Exact Mass: 1060.32
• IUPAC Name: 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)B1c2c(cccc2N(c2cc(-c4cc5ccccc5s4)ccc2-c2ccccc2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1cc(-c2cc3ccccc3s2)ccc1-c1ccccc1
• InChI: InChI=1S/C70H53BN2S4/c1-69(2,3)48-30-34-60-52(40-48)64-67(76-60)72(56-36-46(28-32-50(56)42-18-9-7-10-19-42)62-38-44-22-13-15-26-58(44)74-62)54-24-17-25-55-66(54)71(64)65-53-41-49(70(4,5)6)31-35-61(53)77-68(65)73(55)57-37-47(29-33-51(57)43-20-11-8-12-21-43)63-39-45-23-14-16-27-59(45)75-63/h7-41H,1-6H3
• InChIKey: XZJKMCRQBNLOBH-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.29
LogP ≤ 5	19.89
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-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

The IUPAC name of 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene (CID 171604997) is 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene.

What is the SMILES notation for 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

The canonical SMILES for 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene is CC(C)(C)c1ccc2sc3c(c2c1)B1c2c(cccc2N(c2cc(-c4cc5ccccc5s4)ccc2-c2ccccc2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1cc(-c2cc3ccccc3s2)ccc1-c1ccccc1.

What is the InChIKey of 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

The InChIKey is XZJKMCRQBNLOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53BN2S4/c1-69(2,3)48-30-34-60-52(40-48)64-67(76-60)72(56-36-46(28-32-50(56)42-18-9-7-10-19-42)62-38-44-22-13-15-26-58(44)74-62)54-24-17-25-55-66(54)71(64)65-53-41-49(70(4,5)6)31-35-61(53)77-68(65)73(55)57-37-47(29-33-51(57)43-20-11-8-12-21-43)63-39-45-23-14-16-27-59(45)75-63/h7-41H,1-6H3.

What are the key properties of 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene has a molecular weight of 1061.29 g/mol, XLogP of 19.89, 6 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-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171604997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).