11,17-bis[4-(1-benzothiophen-2-yl)phenyl]-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

C58H45BN2S4 — CID 171604852

About 11,17-bis[4-(1-benzothiophen-2-yl)phenyl]-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[4-(1-benzothiophen-2-yl)phenyl]-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 171604852) has the molecular formula C58H45BN2S4 and a molecular weight of 909.09 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzothiophen-2-yl)phenyl]-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[4-(1-benzothiophen-2-yl)phenyl]-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: 171604852
• Molecular Formula: C58H45BN2S4
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.26
• IUPAC Name: 11,17-bis[4-(1-benzothiophen-2-yl)phenyl]-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(c2ccc(-c4cc5ccccc5s4)cc2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1ccc(-c2cc3ccccc3s2)cc1
• InChI: InChI=1S/C58H45BN2S4/c1-57(2,3)38-22-28-48-42(32-38)52-55(64-48)60(40-24-18-34(19-25-40)50-30-36-12-7-9-16-46(36)62-50)44-14-11-15-45-54(44)59(52)53-43-33-39(58(4,5)6)23-29-49(43)65-56(53)61(45)41-26-20-35(21-27-41)51-31-37-13-8-10-17-47(37)63-51/h7-33H,1-6H3
• InChIKey: QHMVDAKPTBBLMS-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	16.56
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-2-yl)phenyl]-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[4-(1-benzothiophen-2-yl)phenyl]-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 171604852) is 11,17-bis[4-(1-benzothiophen-2-yl)phenyl]-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[4-(1-benzothiophen-2-yl)phenyl]-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[4-(1-benzothiophen-2-yl)phenyl]-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(c2ccc(-c4cc5ccccc5s4)cc2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1ccc(-c2cc3ccccc3s2)cc1.

What is the InChIKey of 11,17-bis[4-(1-benzothiophen-2-yl)phenyl]-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 QHMVDAKPTBBLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2S4/c1-57(2,3)38-22-28-48-42(32-38)52-55(64-48)60(40-24-18-34(19-25-40)50-30-36-12-7-9-16-46(36)62-50)44-14-11-15-45-54(44)59(52)53-43-33-39(58(4,5)6)23-29-49(43)65-56(53)61(45)41-26-20-35(21-27-41)51-31-37-13-8-10-17-47(37)63-51/h7-33H,1-6H3.

What are the key properties of 11,17-bis[4-(1-benzothiophen-2-yl)phenyl]-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[4-(1-benzothiophen-2-yl)phenyl]-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 909.09 g/mol, XLogP of 16.56, 4 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-2-yl)phenyl]-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 171604852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).