1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate

C69H86F10IO10S2- — CID 157098835

IUPAC1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
SMILESCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)CS1)C(C3)C2
InChIInChI=1S/C49H60F10O10S2.C20H26I/c1-38(50,51)17-63-35(60)42-10-28-6-33(15-42)49(34(7-28)16-42)70-24-39(25-71-49,18-64-36(61)40-8-26-2-29(11-40)47(30(3-26)12-40)66-20-43(52,53)44(54,55)21-67-47)19-65-37(62)41-9-27-4-31(13-41)48(32(5-27)14-41)68-22-45(56,57)46(58,59)23-69-48;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h26-34H,2-25H2,1H3;7-14H,1-6H3/q;-1
InChIKeyMRUFGFQUCYAICF-UHFFFAOYSA-N
MW1456.45 g/mol
LogP12.35
Rot. Bonds11

About 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate

1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (PubChem CID 157098835) has the molecular formula C69H86F10IO10S2- and a molecular weight of 1456.45 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
PubChem CID157098835
Molecular FormulaC69H86F10IO10S2-
Molecular Weight1456.45 g/mol
Exact Mass1455.46
IUPAC Name1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
SMILESCC(C)(C)c1ccc([I-]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(SCC(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)CS1)C(C3)C2
InChIInChI=1S/C49H60F10O10S2.C20H26I/c1-38(50,51)17-63-35(60)42-10-28-6-33(15-42)49(34(7-28)16-42)70-24-39(25-71-49,18-64-36(61)40-8-26-2-29(11-40)47(30(3-26)12-40)66-20-43(52,53)44(54,55)21-67-47)19-65-37(62)41-9-27-4-31(13-41)48(32(5-27)14-41)68-22-45(56,57)46(58,59)23-69-48;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h26-34H,2-25H2,1H3;7-14H,1-6H3/q;-1
InChIKeyMRUFGFQUCYAICF-UHFFFAOYSA-N
XLogP12.35
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.45
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate (CID 157098835) is 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is 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)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)(COC(=O)C45CC6CC(C4)C4(OCC(F)(F)C(F)(F)CO4)C(C6)C5)CS1)C(C3)C2.
What is the InChIKey of 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is MRUFGFQUCYAICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60F10O10S2.C20H26I/c1-38(50,51)17-63-35(60)42-10-28-6-33(15-42)49(34(7-28)16-42)70-24-39(25-71-49,18-64-36(61)40-8-26-2-29(11-40)47(30(3-26)12-40)66-20-43(52,53)44(54,55)21-67-47)19-65-37(62)41-9-27-4-31(13-41)48(32(5-27)14-41)68-22-45(56,57)46(58,59)23-69-48;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6/h26-34H,2-25H2,1H3;7-14H,1-6H3/q;-1.
What are the key properties of 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate?
1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 1456.45 g/mol, XLogP of 12.35, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-tert-butylphenyl)iodanuidylbenzene;[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 157098835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).