11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene

C74H53BN2S6 — CID 171604837

About 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene

11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene (PubChem CID 171604837) has the molecular formula C74H53BN2S6 and a molecular weight of 1173.47 g/mol. Its IUPAC name is 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene
• PubChem CID: 171604837
• Molecular Formula: C74H53BN2S6
• Molecular Weight: 1173.47 g/mol
• Exact Mass: 1172.26
• IUPAC Name: 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)B1c2c(cccc2N(c2cc(-c4csc5ccccc45)cc(-c4csc5ccccc45)c2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1cc(-c2csc3ccccc23)cc(-c2csc3ccccc23)c1
• InChI: InChI=1S/C74H53BN2S6/c1-73(2,3)46-26-28-66-54(36-46)68-71(82-66)76(48-32-42(56-38-78-62-22-11-7-16-50(56)62)30-43(33-48)57-39-79-63-23-12-8-17-51(57)63)60-20-15-21-61-70(60)75(68)69-55-37-47(74(4,5)6)27-29-67(55)83-72(69)77(61)49-34-44(58-40-80-64-24-13-9-18-52(58)64)31-45(35-49)59-41-81-65-25-14-10-19-53(59)65/h7-41H,1-6H3
• InChIKey: LAOFTLWIIYDLPK-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 6.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.47
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

The IUPAC name of 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene (CID 171604837) is 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene.

What is the SMILES notation for 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

The canonical SMILES for 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene is CC(C)(C)c1ccc2sc3c(c2c1)B1c2c(cccc2N(c2cc(-c4csc5ccccc45)cc(-c4csc5ccccc45)c2)c2sc4ccc(C(C)(C)C)cc4c21)N3c1cc(-c2csc3ccccc23)cc(-c2csc3ccccc23)c1.

What is the InChIKey of 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

The InChIKey is LAOFTLWIIYDLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H53BN2S6/c1-73(2,3)46-26-28-66-54(36-46)68-71(82-66)76(48-32-42(56-38-78-62-22-11-7-16-50(56)62)30-43(33-48)57-39-79-63-23-12-8-17-51(57)63)60-20-15-21-61-70(60)75(68)69-55-37-47(74(4,5)6)27-29-67(55)83-72(69)77(61)49-34-44(58-40-80-64-24-13-9-18-52(58)64)31-45(35-49)59-41-81-65-25-14-10-19-53(59)65/h7-41H,1-6H3.

What are the key properties of 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene?

11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene has a molecular weight of 1173.47 g/mol, XLogP of 22.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-bis[3,5-bis(1-benzothiophen-3-yl)phenyl]-5,23-ditert-butyl-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(27),13,15,18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171604837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).