11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene

C70H53BN2O2S2 — CID 171604754

About 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene

11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene (PubChem CID 171604754) has the molecular formula C70H53BN2O2S2 and a molecular weight of 1029.15 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene
• PubChem CID: 171604754
• Molecular Formula: C70H53BN2O2S2
• Molecular Weight: 1029.15 g/mol
• Exact Mass: 1028.36
• IUPAC Name: 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene
• SMILES: CC(C)(C)c1ccc2oc3c(c2c1)B1c2c(cccc2N(c2ccc(-c4csc5ccccc45)cc2-c2ccccc2)c2oc4ccc(C(C)(C)C)cc4c21)N3c1ccc(-c2csc3ccccc23)cc1-c1ccccc1
• InChI: InChI=1S/C70H53BN2O2S2/c1-69(2,3)46-30-34-60-52(38-46)64-67(74-60)72(56-32-28-44(36-50(56)42-18-9-7-10-19-42)54-40-76-62-26-15-13-22-48(54)62)58-24-17-25-59-66(58)71(64)65-53-39-47(70(4,5)6)31-35-61(53)75-68(65)73(59)57-33-29-45(37-51(57)43-20-11-8-12-21-43)55-41-77-63-27-16-14-23-49(55)63/h7-41H,1-6H3
• InChIKey: DNTXPXWHKONGED-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.15
LogP ≤ 5	18.95
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)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene?

The IUPAC name of 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene (CID 171604754) is 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene.

What is the SMILES notation for 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene?

The canonical SMILES for 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene is CC(C)(C)c1ccc2oc3c(c2c1)B1c2c(cccc2N(c2ccc(-c4csc5ccccc45)cc2-c2ccccc2)c2oc4ccc(C(C)(C)C)cc4c21)N3c1ccc(-c2csc3ccccc23)cc1-c1ccccc1.

What is the InChIKey of 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene?

The InChIKey is DNTXPXWHKONGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53BN2O2S2/c1-69(2,3)46-30-34-60-52(38-46)64-67(74-60)72(56-32-28-44(36-50(56)42-18-9-7-10-19-42)54-40-76-62-26-15-13-22-48(54)62)58-24-17-25-59-66(58)71(64)65-53-39-47(70(4,5)6)31-35-61(53)75-68(65)73(59)57-33-29-45(37-51(57)43-20-11-8-12-21-43)55-41-77-63-27-16-14-23-49(55)63/h7-41H,1-6H3.

What are the key properties of 11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene?

11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene has a molecular weight of 1029.15 g/mol, XLogP of 18.95, 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-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dioxa-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),21,23-undecaene is sourced from PubChem (CID 171604754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).