[4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

C39H50N2O7S2 — CID 59501854

IUPAC[4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C3C(=O)NC(=O)NC3=O)S4)CC2)CC1
InChIInChI=1S/C39H50N2O7S2/c1-21-3-7-23(8-4-21)25-11-15-27(16-12-25)36(44)47-29-19-20-30(33-32(29)49-38(50-33)31-34(42)40-39(46)41-35(31)43)48-37(45)28-17-13-26(14-18-28)24-9-5-22(2)6-10-24/h19-28H,3-18H2,1-2H3,(H2,40,41,42,43,46)
InChIKeyNJQINBQWSVHMRF-UHFFFAOYSA-N
MW722.97 g/mol
LogP8.54
Rot. Bonds6

About [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate

[4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 59501854) has the molecular formula C39H50N2O7S2 and a molecular weight of 722.97 g/mol. Its IUPAC name is [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID59501854
Molecular FormulaC39H50N2O7S2
Molecular Weight722.97 g/mol
Exact Mass722.31
IUPAC Name[4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
SMILESCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C3C(=O)NC(=O)NC3=O)S4)CC2)CC1
InChIInChI=1S/C39H50N2O7S2/c1-21-3-7-23(8-4-21)25-11-15-27(16-12-25)36(44)47-29-19-20-30(33-32(29)49-38(50-33)31-34(42)40-39(46)41-35(31)43)48-37(45)28-17-13-26(14-18-28)24-9-5-22(2)6-10-24/h19-28H,3-18H2,1-2H3,(H2,40,41,42,43,46)
InChIKeyNJQINBQWSVHMRF-UHFFFAOYSA-N
XLogP8.54
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Methylcyclohexanecarbonyl)oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 58445466
[2-(4,6-Dihydroxy-2-oxo-1,3-diazinan-5-ylidene)-7-hydroxy-1,3-benzodithiol-4-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 68302767
[2-(4,4-Dimethyl-1-morpholin-4-yl-1,3-dioxopentan-2-ylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 89336716
[9-(4-Methylcyclohexanecarbonyl)oxy-6-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] 4-methylcyclohexane-1-carboxylate
CID 89876754
[4-(4-Butylcyclohexanecarbonyl)oxy-2-[1-cyano-2-(methylamino)-2-oxoethylidene]-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 117674296
[2-(Dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 146262486
[2-(Dicyanomethylidene)-4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 169934222

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate (CID 59501854) is [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is CC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(C)CC5)CC4)c4c3SC(=C3C(=O)NC(=O)NC3=O)S4)CC2)CC1.
What is the InChIKey of [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is NJQINBQWSVHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O7S2/c1-21-3-7-23(8-4-21)25-11-15-27(16-12-25)36(44)47-29-19-20-30(33-32(29)49-38(50-33)31-34(42)40-39(46)41-35(31)43)48-37(45)28-17-13-26(14-18-28)24-9-5-22(2)6-10-24/h19-28H,3-18H2,1-2H3,(H2,40,41,42,43,46).
What are the key properties of [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate?
[4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 722.97 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylcyclohexyl)cyclohexanecarbonyl]oxy-2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)-1,3-benzodithiol-7-yl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59501854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).