11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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

C74H61BN2O2S2 — CID 171605443

About 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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 171605443) has the molecular formula C74H61BN2O2S2 and a molecular weight of 1085.26 g/mol. Its IUPAC name is 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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: 171605443
• Molecular Formula: C74H61BN2O2S2
• Molecular Weight: 1085.26 g/mol
• Exact Mass: 1084.43
• IUPAC Name: 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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)(C)c1cc2c3c(c1)N(c1cc(-c4cc5ccccc5s4)ccc1-c1ccccc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cc(-c2cc3ccccc3s2)ccc1-c1ccccc1
• InChI: InChI=1S/C74H61BN2O2S2/c1-72(2,3)50-30-34-61-55(40-50)68-70(78-61)75-67-59(76(68)57-36-48(28-32-53(57)44-20-12-10-13-21-44)65-38-46-24-16-18-26-63(46)80-65)42-52(74(7,8)9)43-60(67)77(69-56-41-51(73(4,5)6)31-35-62(56)79-71(69)75)58-37-49(29-33-54(58)45-22-14-11-15-23-45)66-39-47-25-17-19-27-64(47)81-66/h10-43H,1-9H3
• InChIKey: IVBUQSCPORPYMD-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.26
LogP ≤ 5	20.25
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[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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 171605443) is 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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)(C)c1cc2c3c(c1)N(c1cc(-c4cc5ccccc5s4)ccc1-c1ccccc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1oc3ccc(C(C)(C)C)cc3c1N2c1cc(-c2cc3ccccc3s2)ccc1-c1ccccc1.

What is the InChIKey of 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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 IVBUQSCPORPYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61BN2O2S2/c1-72(2,3)50-30-34-61-55(40-50)68-70(78-61)75-67-59(76(68)57-36-48(28-32-53(57)44-20-12-10-13-21-44)65-38-46-24-16-18-26-63(46)80-65)42-52(74(7,8)9)43-60(67)77(69-56-41-51(73(4,5)6)31-35-62(56)79-71(69)75)58-37-49(29-33-54(58)45-22-14-11-15-23-45)66-39-47-25-17-19-27-64(47)81-66/h10-43H,1-9H3.

What are the key properties of 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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 1085.26 g/mol, XLogP of 20.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dioxa-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 171605443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).