(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal

C59H58F4N2O4S3 — CID 167059583

IUPAC(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal
SMILESCCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C(/C=O)C(=O)c6cc(F)c(F)cc6C)CCC5)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C59H58F4N2O4S3/c1-6-10-14-32(8-3)28-64-46-26-48(35-17-12-16-34(21-35)41(30-66)53(67)38-23-43(61)42(60)20-31(38)5)70-56(46)58-51(64)52-59(72-58)57-47(65(52)29-33(9-4)15-11-7-2)27-49(71-57)36-18-13-19-37(22-36)50-54(68)39-24-44(62)45(63)25-40(39)55(50)69/h20-27,30,32-33H,6-19,28-29H2,1-5H3/b41-34-
InChIKeyDHWPHFSZTVWTQE-HSRGEJEPSA-N
MW1031.32 g/mol
LogP17.27
Rot. Bonds17

About (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal

(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal (PubChem CID 167059583) has the molecular formula C59H58F4N2O4S3 and a molecular weight of 1031.32 g/mol. Its IUPAC name is (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal.

Molecular Properties

Compound Name(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal
PubChem CID167059583
Molecular FormulaC59H58F4N2O4S3
Molecular Weight1031.32 g/mol
Exact Mass1030.35
IUPAC Name(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal
SMILESCCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C(/C=O)C(=O)c6cc(F)c(F)cc6C)CCC5)cc4n(CC(CC)CCCC)c3c21
InChIInChI=1S/C59H58F4N2O4S3/c1-6-10-14-32(8-3)28-64-46-26-48(35-17-12-16-34(21-35)41(30-66)53(67)38-23-43(61)42(60)20-31(38)5)70-56(46)58-51(64)52-59(72-58)57-47(65(52)29-33(9-4)15-11-7-2)27-49(71-57)36-18-13-19-37(22-36)50-54(68)39-24-44(62)45(63)25-40(39)55(50)69/h20-27,30,32-33H,6-19,28-29H2,1-5H3/b41-34-
InChIKeyDHWPHFSZTVWTQE-HSRGEJEPSA-N
XLogP17.27
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.32
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal?
The IUPAC name of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal (CID 167059583) is (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal.
What is the SMILES notation for (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal?
The canonical SMILES for (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal is CCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C(/C=O)C(=O)c6cc(F)c(F)cc6C)CCC5)cc4n(CC(CC)CCCC)c3c21.
What is the InChIKey of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal?
The InChIKey is DHWPHFSZTVWTQE-HSRGEJEPSA-N. The full InChI is InChI=1S/C59H58F4N2O4S3/c1-6-10-14-32(8-3)28-64-46-26-48(35-17-12-16-34(21-35)41(30-66)53(67)38-23-43(61)42(60)20-31(38)5)70-56(46)58-51(64)52-59(72-58)57-47(65(52)29-33(9-4)15-11-7-2)27-49(71-57)36-18-13-19-37(22-36)50-54(68)39-24-44(62)45(63)25-40(39)55(50)69/h20-27,30,32-33H,6-19,28-29H2,1-5H3/b41-34-.
What are the key properties of (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal?
(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal has a molecular weight of 1031.32 g/mol, XLogP of 17.27, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-3-(4,5-difluoro-2-methylphenyl)-3-oxopropanal is sourced from PubChem (CID 167059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).