bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)

C138H168F12N8O24S4 — CID 161321969

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCCCC1Nc1ccc(C(=C2C=CC(=[N+](C)c3c(C)cc(C)cc3C)C=C2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCCCC1Nc1ccc(C(=C2C=CC(=[N+](C)c3c(C)cc(C)cc3C)C=C2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C61H71N3O6.2C6H12O2.2C2F6NO4S2/c2*1-12-61(8,9)60(67)69-34-33-68-55(65)31-32-56(66)70-54-20-16-15-19-53(54)62-52-30-29-51(49-17-13-14-18-50(49)52)57(45-21-25-47(26-22-45)63(10)58-41(4)35-39(2)36-42(58)5)46-23-27-48(28-24-46)64(11)59-43(6)37-40(3)38-44(59)7;2*1-4-6(2,3)5(7)8;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*13-14,17-18,21-30,35-38,53-54H,12,15-16,19-20,31-34H2,1-11H3;2*4H2,1-3H3,(H,7,8);;/q;;;;2*-1/p+2
InChIKeyNSIZHTXMTYVDKB-UHFFFAOYSA-P
MW2679.14 g/mol
LogP31.87
Rot. Bonds40

About bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)

bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium) (PubChem CID 161321969) has the molecular formula C138H168F12N8O24S4 and a molecular weight of 2679.14 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)
PubChem CID161321969
Molecular FormulaC138H168F12N8O24S4
Molecular Weight2679.14 g/mol
Exact Mass2677.09
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCCCC1Nc1ccc(C(=C2C=CC(=[N+](C)c3c(C)cc(C)cc3C)C=C2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCCCC1Nc1ccc(C(=C2C=CC(=[N+](C)c3c(C)cc(C)cc3C)C=C2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C61H71N3O6.2C6H12O2.2C2F6NO4S2/c2*1-12-61(8,9)60(67)69-34-33-68-55(65)31-32-56(66)70-54-20-16-15-19-53(54)62-52-30-29-51(49-17-13-14-18-50(49)52)57(45-21-25-47(26-22-45)63(10)58-41(4)35-39(2)36-42(58)5)46-23-27-48(28-24-46)64(11)59-43(6)37-40(3)38-44(59)7;2*1-4-6(2,3)5(7)8;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*13-14,17-18,21-30,35-38,53-54H,12,15-16,19-20,31-34H2,1-11H3;2*4H2,1-3H3,(H,7,8);;/q;;;;2*-1/p+2
InChIKeyNSIZHTXMTYVDKB-UHFFFAOYSA-P
XLogP31.87
TPSA433.72 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002679.14
LogP ≤ 531.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium) (CID 161321969) is bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium) is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCCCC1Nc1ccc(C(=C2C=CC(=[N+](C)c3c(C)cc(C)cc3C)C=C2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCCCC1Nc1ccc(C(=C2C=CC(=[N+](C)c3c(C)cc(C)cc3C)C=C2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)?
The InChIKey is NSIZHTXMTYVDKB-UHFFFAOYSA-P. The full InChI is InChI=1S/2C61H71N3O6.2C6H12O2.2C2F6NO4S2/c2*1-12-61(8,9)60(67)69-34-33-68-55(65)31-32-56(66)70-54-20-16-15-19-53(54)62-52-30-29-51(49-17-13-14-18-50(49)52)57(45-21-25-47(26-22-45)63(10)58-41(4)35-39(2)36-42(58)5)46-23-27-48(28-24-46)64(11)59-43(6)37-40(3)38-44(59)7;2*1-4-6(2,3)5(7)8;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*13-14,17-18,21-30,35-38,53-54H,12,15-16,19-20,31-34H2,1-11H3;2*4H2,1-3H3,(H,7,8);;/q;;;;2*-1/p+2.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium) has a molecular weight of 2679.14 g/mol, XLogP of 31.87, 40 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium) is sourced from PubChem (CID 161321969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).