[[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate

C65H64F6N4O9S — CID 161098627

IUPAC[[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate
SMILESCCC(=O)ON=C(CCCC(F)(F)F)C(=O)c1ccc2c(c1)c1cc(C(=O)C(F)(F)F)ccc1n2CC.CCSC(=O)CCC(=NOC(=O)Cc1ccccc1)C(=O)c1ccc2c(c1)c1cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc1n2CC
InChIInChI=1S/C40H42N2O5S.C25H22F6N2O4/c1-3-42-34-13-10-29(38(45)33(12-15-37(44)48-4-2)41-47-36(43)19-25-8-6-5-7-9-25)20-31(34)32-21-30(11-14-35(32)42)39(46)40-22-26-16-27(23-40)18-28(17-26)24-40;1-3-21(34)37-32-18(6-5-11-24(26,27)28)22(35)14-7-9-19-16(12-14)17-13-15(23(36)25(29,30)31)8-10-20(17)33(19)4-2/h5-11,13-14,20-21,26-28H,3-4,12,15-19,22-24H2,1-2H3;7-10,12-13H,3-6,11H2,1-2H3
InChIKeyUIDAFMCYOPRLSL-UHFFFAOYSA-N
MW1191.30 g/mol
LogP15.38
Rot. Bonds21

About [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate

[[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate (PubChem CID 161098627) has the molecular formula C65H64F6N4O9S and a molecular weight of 1191.30 g/mol. Its IUPAC name is [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate.

Molecular Properties

Compound Name[[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate
PubChem CID161098627
Molecular FormulaC65H64F6N4O9S
Molecular Weight1191.30 g/mol
Exact Mass1190.43
IUPAC Name[[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate
SMILESCCC(=O)ON=C(CCCC(F)(F)F)C(=O)c1ccc2c(c1)c1cc(C(=O)C(F)(F)F)ccc1n2CC.CCSC(=O)CCC(=NOC(=O)Cc1ccccc1)C(=O)c1ccc2c(c1)c1cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc1n2CC
InChIInChI=1S/C40H42N2O5S.C25H22F6N2O4/c1-3-42-34-13-10-29(38(45)33(12-15-37(44)48-4-2)41-47-36(43)19-25-8-6-5-7-9-25)20-31(34)32-21-30(11-14-35(32)42)39(46)40-22-26-16-27(23-40)18-28(17-26)24-40;1-3-21(34)37-32-18(6-5-11-24(26,27)28)22(35)14-7-9-19-16(12-14)17-13-15(23(36)25(29,30)31)8-10-20(17)33(19)4-2/h5-11,13-14,20-21,26-28H,3-4,12,15-19,22-24H2,1-2H3;7-10,12-13H,3-6,11H2,1-2H3
InChIKeyUIDAFMCYOPRLSL-UHFFFAOYSA-N
XLogP15.38
TPSA172.53 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.30
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate?
The IUPAC name of [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate (CID 161098627) is [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate.
What is the SMILES notation for [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate?
The canonical SMILES for [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate is CCC(=O)ON=C(CCCC(F)(F)F)C(=O)c1ccc2c(c1)c1cc(C(=O)C(F)(F)F)ccc1n2CC.CCSC(=O)CCC(=NOC(=O)Cc1ccccc1)C(=O)c1ccc2c(c1)c1cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc1n2CC.
What is the InChIKey of [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate?
The InChIKey is UIDAFMCYOPRLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O5S.C25H22F6N2O4/c1-3-42-34-13-10-29(38(45)33(12-15-37(44)48-4-2)41-47-36(43)19-25-8-6-5-7-9-25)20-31(34)32-21-30(11-14-35(32)42)39(46)40-22-26-16-27(23-40)18-28(17-26)24-40;1-3-21(34)37-32-18(6-5-11-24(26,27)28)22(35)14-7-9-19-16(12-14)17-13-15(23(36)25(29,30)31)8-10-20(17)33(19)4-2/h5-11,13-14,20-21,26-28H,3-4,12,15-19,22-24H2,1-2H3;7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate?
[[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate has a molecular weight of 1191.30 g/mol, XLogP of 15.38, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-ethylsulfanyl-1,5-dioxopentan-2-ylidene]amino] 2-phenylacetate;[[1-[9-ethyl-6-(2,2,2-trifluoroacetyl)carbazol-3-yl]-6,6,6-trifluoro-1-oxohexan-2-ylidene]amino] propanoate is sourced from PubChem (CID 161098627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).