benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate

C40H17F6N3O6S2 — CID 167051078

IUPACbenzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c3nn(C(=O)OCc4ccccc4)nc3c3cc(/C=C4\C(=O)C(=O)c5cc(C(F)(F)F)ccc54)sc3c2s1
InChIInChI=1S/C40H17F6N3O6S2/c41-39(42,43)18-6-8-22-24(10-18)32(50)34(52)26(22)12-20-14-28-30-31(48-49(47-30)38(54)55-16-17-4-2-1-3-5-17)29-15-21(57-37(29)36(28)56-20)13-27-23-9-7-19(40(44,45)46)11-25(23)33(51)35(27)53/h1-15H,16H2/b26-12-,27-13-
InChIKeyUVRWWKYMLOYJHZ-KTDSDSLMSA-N
MW813.71 g/mol
LogP9.70
Rot. Bonds4

About benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate

benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate (PubChem CID 167051078) has the molecular formula C40H17F6N3O6S2 and a molecular weight of 813.71 g/mol. Its IUPAC name is benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate.

Molecular Properties

Compound Namebenzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
PubChem CID167051078
Molecular FormulaC40H17F6N3O6S2
Molecular Weight813.71 g/mol
Exact Mass813.05
IUPAC Namebenzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c3nn(C(=O)OCc4ccccc4)nc3c3cc(/C=C4\C(=O)C(=O)c5cc(C(F)(F)F)ccc54)sc3c2s1
InChIInChI=1S/C40H17F6N3O6S2/c41-39(42,43)18-6-8-22-24(10-18)32(50)34(52)26(22)12-20-14-28-30-31(48-49(47-30)38(54)55-16-17-4-2-1-3-5-17)29-15-21(57-37(29)36(28)56-20)13-27-23-9-7-19(40(44,45)46)11-25(23)33(51)35(27)53/h1-15H,16H2/b26-12-,27-13-
InChIKeyUVRWWKYMLOYJHZ-KTDSDSLMSA-N
XLogP9.70
TPSA125.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.71
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
The IUPAC name of benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate (CID 167051078) is benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate.
What is the SMILES notation for benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
The canonical SMILES for benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate is O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1cc2c3nn(C(=O)OCc4ccccc4)nc3c3cc(/C=C4\C(=O)C(=O)c5cc(C(F)(F)F)ccc54)sc3c2s1.
What is the InChIKey of benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
The InChIKey is UVRWWKYMLOYJHZ-KTDSDSLMSA-N. The full InChI is InChI=1S/C40H17F6N3O6S2/c41-39(42,43)18-6-8-22-24(10-18)32(50)34(52)26(22)12-20-14-28-30-31(48-49(47-30)38(54)55-16-17-4-2-1-3-5-17)29-15-21(57-37(29)36(28)56-20)13-27-23-9-7-19(40(44,45)46)11-25(23)33(51)35(27)53/h1-15H,16H2/b26-12-,27-13-.
What are the key properties of benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?
benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate has a molecular weight of 813.71 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9,14-bis[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate is sourced from PubChem (CID 167051078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).