24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine

C98H109B2I3N4O2S2 — CID 164975057

About 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine

24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine (PubChem CID 164975057) has the molecular formula C98H109B2I3N4O2S2 and a molecular weight of 1847.48 g/mol. Its IUPAC name is 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine
• PubChem CID: 164975057
• Molecular Formula: C98H109B2I3N4O2S2
• Molecular Weight: 1847.48 g/mol
• Exact Mass: 1846.57
• IUPAC Name: 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine
• SMILES: IB(I)I.[2H]C([2H])([2H])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(N(c2ccc(C(C)(C)C)cc2)c2csc3cc4c(cc23)OCC4(C)C)c1.[2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)OCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C49H53BN2OS.C49H56N2OS.BI3/c1-29-23-39-43-40(24-29)52(34-20-15-31(16-21-34)47(5,6)7)44-35-26-41-36(49(11,12)28-53-41)27-42(35)54-45(44)50(43)37-25-32(48(8,9)10)17-22-38(37)51(39)33-18-13-30(14-19-33)46(2,3)4;1-32-25-39(50(36-19-13-33(14-20-36)46(2,3)4)37-21-15-34(16-22-37)47(5,6)7)27-40(26-32)51(38-23-17-35(18-24-38)48(8,9)10)43-30-53-45-29-42-44(28-41(43)45)52-31-49(42,11)12;2-1(3)4/h13-27H,28H2,1-12H3;13-30H,31H2,1-12H3;/i2*1D3
• InChIKey: DQVXQZKOSGGMDA-CKFJQVKPSA-N
• XLogP: 28.84
• TPSA: 31.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1847.48
LogP ≤ 5	28.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine?

The IUPAC name of 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine (CID 164975057) is 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine.

What is the SMILES notation for 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine?

The canonical SMILES for 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine is IB(I)I.[2H]C([2H])([2H])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(N(c2ccc(C(C)(C)C)cc2)c2csc3cc4c(cc23)OCC4(C)C)c1.[2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)OCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine?

The InChIKey is DQVXQZKOSGGMDA-CKFJQVKPSA-N. The full InChI is InChI=1S/C49H53BN2OS.C49H56N2OS.BI3/c1-29-23-39-43-40(24-29)52(34-20-15-31(16-21-34)47(5,6)7)44-35-26-41-36(49(11,12)28-53-41)27-42(35)54-45(44)50(43)37-25-32(48(8,9)10)17-22-38(37)51(39)33-18-13-30(14-19-33)46(2,3)4;1-32-25-39(50(36-19-13-33(14-20-36)46(2,3)4)37-21-15-34(16-22-37)47(5,6)7)27-40(26-32)51(38-23-17-35(18-24-38)48(8,9)10)43-30-53-45-29-42-44(28-41(43)45)52-31-49(42,11)12;2-1(3)4/h13-27H,28H2,1-12H3;13-30H,31H2,1-12H3;/i2*1D3;.

What are the key properties of 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine?

24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine has a molecular weight of 1847.48 g/mol, XLogP of 28.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine is sourced from PubChem (CID 164975057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).