11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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

C59H47BN2S4 — CID 171605106

About 11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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 171605106) has the molecular formula C59H47BN2S4 and a molecular weight of 923.12 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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: 171605106
• Molecular Formula: C59H47BN2S4
• Molecular Weight: 923.12 g/mol
• Exact Mass: 922.27
• IUPAC Name: 11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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: Cc1cc2c3c(c1)N(c1ccc(-c4csc5ccccc45)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2csc3ccccc23)cc1
• InChI: InChI=1S/C59H47BN2S4/c1-34-28-47-53-48(29-34)62(40-24-18-36(19-25-40)46-33-64-50-15-11-9-13-42(46)50)55-44-31-38(59(5,6)7)21-27-52(44)66-57(55)60(53)56-54(43-30-37(58(2,3)4)20-26-51(43)65-56)61(47)39-22-16-35(17-23-39)45-32-63-49-14-10-8-12-41(45)49/h8-33H,1-7H3
• InChIKey: FJMPGCDEFMISEJ-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.12
LogP ≤ 5	16.87
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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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 171605106) is 11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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 Cc1cc2c3c(c1)N(c1ccc(-c4csc5ccccc45)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(-c2csc3ccccc23)cc1.

What is the InChIKey of 11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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 FJMPGCDEFMISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2S4/c1-34-28-47-53-48(29-34)62(40-24-18-36(19-25-40)46-33-64-50-15-11-9-13-42(46)50)55-44-31-38(59(5,6)7)21-27-52(44)66-57(55)60(53)56-54(43-30-37(58(2,3)4)20-26-51(43)65-56)61(47)39-22-16-35(17-23-39)45-32-63-49-14-10-8-12-41(45)49/h8-33H,1-7H3.

What are the key properties of 11,17-bis[4-(1-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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 923.12 g/mol, XLogP of 16.87, 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-benzothiophen-3-yl)phenyl]-7,21-ditert-butyl-14-methyl-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 171605106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).