11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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

C71H55BN2O2S2 — CID 171604977

About 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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 171604977) has the molecular formula C71H55BN2O2S2 and a molecular weight of 1043.18 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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: 171604977
• Molecular Formula: C71H55BN2O2S2
• Molecular Weight: 1043.18 g/mol
• Exact Mass: 1042.38
• IUPAC Name: 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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(c1ccc(-c4coc5ccccc45)cc1-c1ccccc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C71H55BN2O2S2/c1-42-34-59-67-60(35-42)74(58-31-27-46(37-52(58)44-20-12-9-13-21-44)56-41-76-62-25-17-15-23-50(56)62)69-66(54-39-48(71(5,6)7)29-33-64(54)78-69)72(67)65-53-38-47(70(2,3)4)28-32-63(53)77-68(65)73(59)57-30-26-45(36-51(57)43-18-10-8-11-19-43)55-40-75-61-24-16-14-22-49(55)61/h8-41H,1-7H3
• InChIKey: GLPDACCONVLXBJ-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.18
LogP ≤ 5	19.26
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-phenylphenyl]-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[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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 171604977) is 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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(c1ccc(-c4coc5ccccc45)cc1-c1ccccc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1ccc(-c2coc3ccccc23)cc1-c1ccccc1.

What is the InChIKey of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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 GLPDACCONVLXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H55BN2O2S2/c1-42-34-59-67-60(35-42)74(58-31-27-46(37-52(58)44-20-12-9-13-21-44)56-41-76-62-25-17-15-23-50(56)62)69-66(54-39-48(71(5,6)7)29-33-64(54)78-69)72(67)65-53-38-47(70(2,3)4)28-32-63(53)77-68(65)73(59)57-30-26-45(36-51(57)43-18-10-8-11-19-43)55-40-75-61-24-16-14-22-49(55)61/h8-41H,1-7H3.

What are the key properties of 11,17-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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[4-(1-benzofuran-3-yl)-2-phenylphenyl]-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 1043.18 g/mol, XLogP of 19.26, 6 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-phenylphenyl]-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 171604977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).