11,17-bis[4-(1-benzofuran-3-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

C58H45BN2O2S2 — CID 171604740

About 11,17-bis[4-(1-benzofuran-3-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-benzofuran-3-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 171604740) has the molecular formula C58H45BN2O2S2 and a molecular weight of 876.96 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzofuran-3-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-benzofuran-3-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: 171604740
• Molecular Formula: C58H45BN2O2S2
• Molecular Weight: 876.96 g/mol
• Exact Mass: 876.30
• IUPAC Name: 11,17-bis[4-(1-benzofuran-3-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(-c4coc5ccccc45)cc2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1ccc(-c2coc3ccccc23)cc1
• InChI: InChI=1S/C58H45BN2O2S2/c1-57(2,3)36-22-28-50-42(30-36)52-55(64-50)60(38-24-18-34(19-25-38)44-32-62-48-16-9-7-12-40(44)48)46-14-11-15-47-54(46)59(52)53-43-31-37(58(4,5)6)23-29-51(43)65-56(53)61(47)39-26-20-35(21-27-39)45-33-63-49-17-10-8-13-41(45)49/h7-33H,1-6H3
• InChIKey: VTPSUDDFXTXTGS-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.96
LogP ≤ 5	15.62
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-benzofuran-3-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-benzofuran-3-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 171604740) is 11,17-bis[4-(1-benzofuran-3-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-benzofuran-3-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-benzofuran-3-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(-c4coc5ccccc45)cc2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1ccc(-c2coc3ccccc23)cc1.

What is the InChIKey of 11,17-bis[4-(1-benzofuran-3-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 VTPSUDDFXTXTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2O2S2/c1-57(2,3)36-22-28-50-42(30-36)52-55(64-50)60(38-24-18-34(19-25-38)44-32-62-48-16-9-7-12-40(44)48)46-14-11-15-47-54(46)59(52)53-43-31-37(58(4,5)6)23-29-51(43)65-56(53)61(47)39-26-20-35(21-27-39)45-33-63-49-17-10-8-13-41(45)49/h7-33H,1-6H3.

What are the key properties of 11,17-bis[4-(1-benzofuran-3-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-benzofuran-3-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 876.96 g/mol, XLogP of 15.62, 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-benzofuran-3-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 171604740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).