11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene

C66H63BN2O2S2 — CID 174150761

About 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene

11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene (PubChem CID 174150761) has the molecular formula C66H63BN2O2S2 and a molecular weight of 991.19 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene.

Molecular Properties

• Compound Name: 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene
• PubChem CID: 174150761
• Molecular Formula: C66H63BN2O2S2
• Molecular Weight: 991.19 g/mol
• Exact Mass: 990.44
• IUPAC Name: 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene
• SMILES: Cc1cc(-c2coc3ccccc23)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2c1sc1c2CC(C(C)(C)C)C=C1)c1c(sc2ccc(C(C)(C)C)cc12)N3c1c(C)cc(-c2coc3ccccc23)cc1C
• InChI: InChI=1S/C66H63BN2O2S2/c1-36-26-40(49-34-70-53-20-16-14-18-45(49)53)27-37(2)60(36)68-51-32-44(66(11,12)13)33-52-59(51)67(57-47-30-42(64(5,6)7)22-24-55(47)72-62(57)68)58-48-31-43(65(8,9)10)23-25-56(48)73-63(58)69(52)61-38(3)28-41(29-39(61)4)50-35-71-54-21-17-15-19-46(50)54/h14-30,32-35,43H,31H2,1-13H3
• InChIKey: QSVOLXJXQNOLPU-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.19
LogP ≤ 5	17.93
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)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene?

The IUPAC name of 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene (CID 174150761) is 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene.

What is the SMILES notation for 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene?

The canonical SMILES for 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene is Cc1cc(-c2coc3ccccc23)cc(C)c1N1c2cc(C(C)(C)C)cc3c2B(c2c1sc1c2CC(C(C)(C)C)C=C1)c1c(sc2ccc(C(C)(C)C)cc12)N3c1c(C)cc(-c2coc3ccccc23)cc1C.

What is the InChIKey of 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene?

The InChIKey is QSVOLXJXQNOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63BN2O2S2/c1-36-26-40(49-34-70-53-20-16-14-18-45(49)53)27-37(2)60(36)68-51-32-44(66(11,12)13)33-52-59(51)67(57-47-30-42(64(5,6)7)22-24-55(47)72-62(57)68)58-48-31-43(65(8,9)10)23-25-56(48)73-63(58)69(52)61-38(3)28-41(29-39(61)4)50-35-71-54-21-17-15-19-46(50)54/h14-30,32-35,43H,31H2,1-13H3.

What are the key properties of 11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene?

11,17-bis[4-(1-benzofuran-3-yl)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene has a molecular weight of 991.19 g/mol, XLogP of 17.93, 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)-2,6-dimethylphenyl]-5,14,23-tritert-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-decaene is sourced from PubChem (CID 174150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).