2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione

C46H34F4N2O4S3 — CID 167051185

IUPAC2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)c2sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CC5CCCCC5)c4c2n3CC2CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C46H34F4N2O4S3/c47-31-15-25-26(16-32(31)48)40(54)29(39(25)53)11-23-13-35-43(57-23)45-37(51(35)19-21-7-3-1-4-8-21)38-46(59-45)44-36(52(38)20-22-9-5-2-6-10-22)14-24(58-44)12-30-41(55)27-17-33(49)34(50)18-28(27)42(30)56/h11-18,21-22H,1-10,19-20H2
InChIKeyNMJQJNCOPBBPLW-UHFFFAOYSA-N
MW850.98 g/mol
LogP12.73
Rot. Bonds6

About 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione

2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 167051185) has the molecular formula C46H34F4N2O4S3 and a molecular weight of 850.98 g/mol. Its IUPAC name is 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID167051185
Molecular FormulaC46H34F4N2O4S3
Molecular Weight850.98 g/mol
Exact Mass850.16
IUPAC Name2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)c2sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CC5CCCCC5)c4c2n3CC2CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C46H34F4N2O4S3/c47-31-15-25-26(16-32(31)48)40(54)29(39(25)53)11-23-13-35-43(57-23)45-37(51(35)19-21-7-3-1-4-8-21)38-46(59-45)44-36(52(38)20-22-9-5-2-6-10-22)14-24(58-44)12-30-41(55)27-17-33(49)34(50)18-28(27)42(30)56/h11-18,21-22H,1-10,19-20H2
InChIKeyNMJQJNCOPBBPLW-UHFFFAOYSA-N
XLogP12.73
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 512.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione (CID 167051185) is 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione is O=C1C(=Cc2cc3c(s2)c2sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CC5CCCCC5)c4c2n3CC2CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is NMJQJNCOPBBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F4N2O4S3/c47-31-15-25-26(16-32(31)48)40(54)29(39(25)53)11-23-13-35-43(57-23)45-37(51(35)19-21-7-3-1-4-8-21)38-46(59-45)44-36(52(38)20-22-9-5-2-6-10-22)14-24(58-44)12-30-41(55)27-17-33(49)34(50)18-28(27)42(30)56/h11-18,21-22H,1-10,19-20H2.
What are the key properties of 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 850.98 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,17-bis(cyclohexylmethyl)-14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-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]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 167051185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).