11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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

C65H59BN2O2S2 — CID 171604654

About 11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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 171604654) has the molecular formula C65H59BN2O2S2 and a molecular weight of 975.14 g/mol. Its IUPAC name is 11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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: 171604654
• Molecular Formula: C65H59BN2O2S2
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.41
• IUPAC Name: 11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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: Cc1ccc(-c2coc3ccccc23)c(C)c1N1c2cc(C(C)C)cc3c2B(c2c1sc1ccc(C(C)(C)C)cc21)c1c(sc2ccc(C(C)(C)C)cc12)N3c1c(C)ccc(-c2coc3ccccc23)c1C
• InChI: InChI=1S/C65H59BN2O2S2/c1-35(2)40-29-51-59-52(30-40)68(61-37(4)22-26-44(39(61)6)50-34-70-54-20-16-14-18-46(50)54)63-58(48-32-42(65(10,11)12)24-28-56(48)72-63)66(59)57-47-31-41(64(7,8)9)23-27-55(47)71-62(57)67(51)60-36(3)21-25-43(38(60)5)49-33-69-53-19-15-13-17-45(49)53/h13-35H,1-12H3
• InChIKey: BQXFVLRJYZHNBI-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	17.98
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[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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 171604654) is 11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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 Cc1ccc(-c2coc3ccccc23)c(C)c1N1c2cc(C(C)C)cc3c2B(c2c1sc1ccc(C(C)(C)C)cc21)c1c(sc2ccc(C(C)(C)C)cc12)N3c1c(C)ccc(-c2coc3ccccc23)c1C.

What is the InChIKey of 11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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 BQXFVLRJYZHNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H59BN2O2S2/c1-35(2)40-29-51-59-52(30-40)68(61-37(4)22-26-44(39(61)6)50-34-70-54-20-16-14-18-46(50)54)63-58(48-32-42(65(10,11)12)24-28-56(48)72-63)66(59)57-47-31-41(64(7,8)9)23-27-55(47)71-62(57)67(51)60-36(3)21-25-43(38(60)5)49-33-69-53-19-15-13-17-45(49)53/h13-35H,1-12H3.

What are the key properties of 11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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 975.14 g/mol, XLogP of 17.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-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 171604654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).