11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C61H51BN2O2S2 — CID 171605550

About 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 171605550) has the molecular formula C61H51BN2O2S2 and a molecular weight of 919.04 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 171605550
• Molecular Formula: C61H51BN2O2S2
• Molecular Weight: 919.04 g/mol
• Exact Mass: 918.35
• IUPAC Name: 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccc(-c4cc5ccccc5o4)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C61H51BN2O2S2/c1-35(2)40-29-47-55-48(30-40)64(44-25-19-37(20-26-44)52-32-39-14-10-12-16-50(39)66-52)57-46-34-42(61(6,7)8)22-28-54(46)68-59(57)62(55)58-56(45-33-41(60(3,4)5)21-27-53(45)67-58)63(47)43-23-17-36(18-24-43)51-31-38-13-9-11-15-49(38)65-51/h9-35H,1-8H3
• InChIKey: LBIPZOWTNRYMRK-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.04
LogP ≤ 5	16.74
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-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 171605550) is 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC(C)c1cc2c3c(c1)N(c1ccc(-c4cc5ccccc5o4)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2cc3ccccc3o2)cc1.

What is the InChIKey of 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is LBIPZOWTNRYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN2O2S2/c1-35(2)40-29-47-55-48(30-40)64(44-25-19-37(20-26-44)52-32-39-14-10-12-16-50(39)66-52)57-46-34-42(61(6,7)8)22-28-54(46)68-59(57)62(55)58-56(45-33-41(60(3,4)5)21-27-53(45)67-58)63(47)43-23-17-36(18-24-43)51-31-38-13-9-11-15-49(38)65-51/h9-35H,1-8H3.

What are the key properties of 11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 919.04 g/mol, XLogP of 16.74, 5 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-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 171605550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).