tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate

C231H306F8I4O27S8-4 — CID 159868214

About tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate

tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate (PubChem CID 159868214) has the molecular formula C231H306F8I4O27S8-4 and a molecular weight of 4431.10 g/mol. Its IUPAC name is tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

• Compound Name: tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
• PubChem CID: 159868214
• Molecular Formula: C231H306F8I4O27S8-4
• Molecular Weight: 4431.10 g/mol
• Exact Mass: 4427.64
• IUPAC Name: tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate
• SMILES: CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CS1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)CS1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CS1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)S1)C(C3)C2
• InChI: InChI=1S/C41H56F2O8S2.C41H52F2O8S2.C41H56F2O6S2.C28H38F2O5S2.4C20H26I/c1-34(42,43)19-49-31(44)36-6-24-4-29(15-36)41(30(5-24)16-36)52-22-35(23-53-41,20-50-32(45)37-7-25-2-26(8-37)12-39(47,11-25)17-37)21-51-33(46)38-9-27-3-28(10-38)14-40(48,13-27)18-38;1-36(42,43)17-49-35(48)40-10-24-6-29(15-40)41(30(7-24)16-40)52-20-37(21-53-41,18-50-33(46)38-8-22-2-25(11-38)31(44)26(3-22)12-38)19-51-34(47)39-9-23-4-27(13-39)32(45)28(5-23)14-39;1-36(42,43)19-47-35(46)40-16-30-8-31(17-40)41(32(9-30)18-40)50-22-37(23-51-41,20-48-33(44)38-10-24-2-25(11-38)4-26(3-24)12-38)21-49-34(45)39-13-27-5-28(14-39)7-29(6-27)15-39;1-24(29,30)15-35-22(31)25-5-16-3-19(10-25)28(20(4-16)11-25)36-13-21(37-28)12-34-23(32)26-6-17-2-18(7-26)9-27(33,8-17)14-26;4*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h24-30,47-48H,2-23H2,1H3;22-30H,2-21H2,1H3;24-32H,2-23H2,1H3;16-21,33H,2-15H2,1H3;4*7-14H,1-6H3/q;;;;4*-1
• InChIKey: QCZTUDWYUUKOGS-UHFFFAOYSA-N
• XLogP: 37.74
• TPSA: 384.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 41
• Heavy Atoms: 278
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4431.10
LogP ≤ 5	37.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?

The IUPAC name of tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate (CID 159868214) is tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate.

What is the SMILES notation for tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?

The canonical SMILES for tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate is CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CS1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)CS1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CS1)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)S1)C(C3)C2.

What is the InChIKey of tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?

The InChIKey is QCZTUDWYUUKOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56F2O8S2.C41H52F2O8S2.C41H56F2O6S2.C28H38F2O5S2.4C20H26I/c1-34(42,43)19-49-31(44)36-6-24-4-29(15-36)41(30(5-24)16-36)52-22-35(23-53-41,20-50-32(45)37-7-25-2-26(8-37)12-39(47,11-25)17-37)21-51-33(46)38-9-27-3-28(10-38)14-40(48,13-27)18-38;1-36(42,43)17-49-35(48)40-10-24-6-29(15-40)41(30(7-24)16-40)52-20-37(21-53-41,18-50-33(46)38-8-22-2-25(11-38)31(44)26(3-22)12-38)19-51-34(47)39-9-23-4-27(13-39)32(45)28(5-23)14-39;1-36(42,43)19-47-35(46)40-16-30-8-31(17-40)41(32(9-30)18-40)50-22-37(23-51-41,20-48-33(44)38-10-24-2-25(11-38)4-26(3-24)12-38)21-49-34(45)39-13-27-5-28(14-39)7-29(6-27)15-39;1-24(29,30)15-35-22(31)25-5-16-3-19(10-25)28(20(4-16)11-25)36-13-21(37-28)12-34-23(32)26-6-17-2-18(7-26)9-27(33,8-17)14-26;4*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h24-30,47-48H,2-23H2,1H3;22-30H,2-21H2,1H3;24-32H,2-23H2,1H3;16-21,33H,2-15H2,1H3;4*7-14H,1-6H3/q;;;;4*-1.

What are the key properties of tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate?

tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 4431.10 g/mol, XLogP of 37.74, 41 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene);2,2-difluoropropyl 5,5-bis(adamantane-1-carbonyloxymethyl)spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dithiolane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 159868214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).