11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene

C63H55BN2S4 — CID 171604794

About 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene

11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene (PubChem CID 171604794) has the molecular formula C63H55BN2S4 and a molecular weight of 979.23 g/mol. Its IUPAC name is 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
• PubChem CID: 171604794
• Molecular Formula: C63H55BN2S4
• Molecular Weight: 979.23 g/mol
• Exact Mass: 978.33
• IUPAC Name: 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(-c4csc5ccccc45)cc1C)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1c(C)cc(-c2csc3ccccc23)cc1C
• InChI: InChI=1S/C63H55BN2S4/c1-34-24-49-57-50(25-34)66(59-37(4)28-40(29-38(59)5)48-33-68-52-19-15-13-17-44(48)52)61-56(46-31-42(63(9,10)11)21-23-54(46)70-61)64(57)55-45-30-41(62(6,7)8)20-22-53(45)69-60(55)65(49)58-35(2)26-39(27-36(58)3)47-32-67-51-18-14-12-16-43(47)51/h12-33H,1-11H3
• InChIKey: BNNVRURAEHCOHT-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.23
LogP ≤ 5	18.10
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)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The IUPAC name of 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene (CID 171604794) is 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene.

What is the SMILES notation for 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The canonical SMILES for 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene is Cc1cc2c3c(c1)N(c1c(C)cc(-c4csc5ccccc45)cc1C)c1sc4ccc(C(C)(C)C)cc4c1B3c1c(sc3ccc(C(C)(C)C)cc13)N2c1c(C)cc(-c2csc3ccccc23)cc1C.

What is the InChIKey of 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

The InChIKey is BNNVRURAEHCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55BN2S4/c1-34-24-49-57-50(25-34)66(59-37(4)28-40(29-38(59)5)48-33-68-52-19-15-13-17-44(48)52)61-56(46-31-42(63(9,10)11)21-23-54(46)70-61)64(57)55-45-30-41(62(6,7)8)20-22-53(45)69-60(55)65(49)58-35(2)26-39(27-36(58)3)47-32-67-51-18-14-12-16-43(47)51/h12-33H,1-11H3.

What are the key properties of 11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene?

11,17-bis[4-(1-benzothiophen-3-yl)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene has a molecular weight of 979.23 g/mol, XLogP of 18.10, 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)-2,6-dimethylphenyl]-5,23-ditert-butyl-14-methyl-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),4,6,12,14,16(27),18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171604794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).