11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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

C75H55BN2O4S2 — CID 171604932

About 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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 171604932) has the molecular formula C75H55BN2O4S2 and a molecular weight of 1123.22 g/mol. Its IUPAC name is 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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: 171604932
• Molecular Formula: C75H55BN2O4S2
• Molecular Weight: 1123.22 g/mol
• Exact Mass: 1122.37
• IUPAC Name: 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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: Cc1cc2c3c(c1)N(c1cc(-c4coc5ccccc45)cc(-c4coc5ccccc45)c1)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1cc(-c2coc3ccccc23)cc(-c2coc3ccccc23)c1
• InChI: InChI=1S/C75H55BN2O4S2/c1-42-28-61-71-62(29-42)78(50-34-45(59-40-81-65-22-14-10-18-53(59)65)31-46(35-50)60-41-82-66-23-15-11-19-54(60)66)73-70(56-37-48(75(5,6)7)25-27-68(56)84-73)76(71)69-55-36-47(74(2,3)4)24-26-67(55)83-72(69)77(61)49-32-43(57-38-79-63-20-12-8-16-51(57)63)30-44(33-49)58-39-80-64-21-13-9-17-52(58)64/h8-41H,1-7H3
• InChIKey: YMRIGJVKBMICPN-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 59.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.22
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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 171604932) is 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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 Cc1cc2c3c(c1)N(c1cc(-c4coc5ccccc45)cc(-c4coc5ccccc45)c1)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1cc(-c2coc3ccccc23)cc(-c2coc3ccccc23)c1.

What is the InChIKey of 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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 YMRIGJVKBMICPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H55BN2O4S2/c1-42-28-61-71-62(29-42)78(50-34-45(59-40-81-65-22-14-10-18-53(59)65)31-46(35-50)60-41-82-66-23-15-11-19-54(60)66)73-70(56-37-48(75(5,6)7)25-27-68(56)84-73)76(71)69-55-36-47(74(2,3)4)24-26-67(55)83-72(69)77(61)49-32-43(57-38-79-63-20-12-8-16-51(57)63)30-44(33-49)58-39-80-64-21-13-9-17-52(58)64/h8-41H,1-7H3.

What are the key properties of 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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 1123.22 g/mol, XLogP of 20.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3,5-bis(1-benzofuran-3-yl)phenyl]-5,23-ditert-butyl-14-methyl-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 171604932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).