bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene

C76H108F13I2N3O7S3+2 — CID 159988975

IUPACbis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCCC[N+]1(C)CCCC1.CCC[N+](CCC)(CCC)CCC.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C20H26I.C12H10I.C12H28N.C10H14.C9H20N.C8H10.C3HF7O3S.C2F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-9-13(10-6-2,11-7-3)12-8-4;1-7-5-8(2)10(4)9(3)6-7;1-3-4-7-10(2)8-5-6-9-10;1-7-3-5-8(2)6-4-7;4-1(5,2(6,7)8)3(9,10)14(11,12)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-14H,1-6H3;1-10H;5-12H2,1-4H3;5-6H,1-4H3;3-9H2,1-2H3;3-6H,1-2H3;(H,11,12,13);/q3*+1;;+1;;;-1/p-1
InChIKeyOGRXALBFEOCHNF-UHFFFAOYSA-M
MW1772.70 g/mol
LogP15.30
Rot. Bonds19

About bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene

bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene (PubChem CID 159988975) has the molecular formula C76H108F13I2N3O7S3+2 and a molecular weight of 1772.70 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene
PubChem CID159988975
Molecular FormulaC76H108F13I2N3O7S3+2
Molecular Weight1772.70 g/mol
Exact Mass1771.52
IUPAC Namebis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCCC[N+]1(C)CCCC1.CCC[N+](CCC)(CCC)CCC.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C20H26I.C12H10I.C12H28N.C10H14.C9H20N.C8H10.C3HF7O3S.C2F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-9-13(10-6-2,11-7-3)12-8-4;1-7-5-8(2)10(4)9(3)6-7;1-3-4-7-10(2)8-5-6-9-10;1-7-3-5-8(2)6-4-7;4-1(5,2(6,7)8)3(9,10)14(11,12)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-14H,1-6H3;1-10H;5-12H2,1-4H3;5-6H,1-4H3;3-9H2,1-2H3;3-6H,1-2H3;(H,11,12,13);/q3*+1;;+1;;;-1/p-1
InChIKeyOGRXALBFEOCHNF-UHFFFAOYSA-M
XLogP15.30
TPSA139.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001772.70
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene with MolForge

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Related Compounds

CID 175985522
CID 175985522
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis(trifluoromethylsulfonyl)azanide;tetrapropylazanium
CID 141376230
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium
CID 139829162
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
CID 159873430
bis(4-tert-butylphenyl)iodanium;bis(4-fluorophenyl)iodanium;bis(4-methylphenyl)iodanium;diphenyliodanium
CID 159038581
diphenyl-[4-[4-(2,4,6-trimethylphenyl)iodoniophenyl]sulfanylphenyl]sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87706394

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene (CID 159988975) is bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCCC[N+]1(C)CCCC1.CCC[N+](CCC)(CCC)CCC.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene?
The InChIKey is OGRXALBFEOCHNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.C12H10I.C12H28N.C10H14.C9H20N.C8H10.C3HF7O3S.C2F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-9-13(10-6-2,11-7-3)12-8-4;1-7-5-8(2)10(4)9(3)6-7;1-3-4-7-10(2)8-5-6-9-10;1-7-3-5-8(2)6-4-7;4-1(5,2(6,7)8)3(9,10)14(11,12)13;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-14H,1-6H3;1-10H;5-12H2,1-4H3;5-6H,1-4H3;3-9H2,1-2H3;3-6H,1-2H3;(H,11,12,13);/q3*+1;;+1;;;-1/p-1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene?
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene has a molecular weight of 1772.70 g/mol, XLogP of 15.30, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium;diphenyliodanium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,2,3,5-tetramethylbenzene;tetrapropylazanium;1,4-xylene is sourced from PubChem (CID 159988975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).