(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione

C46H31F3O6S2 — CID 165023495

IUPAC(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
SMILESCc1ccc2c(c1)/C(=C/c1cc3c(s1)C1=CC4C=C5OC(C)(C)c6cc(/C=C7\C(=O)C(=O)c8ccc(C(F)(F)F)cc87)sc6C5=CC4C=C1OC3(C)C)C(=O)C2=O
InChIInChI=1S/C46H31F3O6S2/c1-20-6-8-26-28(10-20)30(40(52)38(26)50)16-24-18-34-42(56-24)32-11-21-14-37-33(12-22(21)13-36(32)54-44(34,2)3)43-35(45(4,5)55-37)19-25(57-43)17-31-29-15-23(46(47,48)49)7-9-27(29)39(51)41(31)53/h6-19,21-22H,1-5H3/b30-16-,31-17-
InChIKeyCVTDAUDLEIGMPL-SXPCWOMBSA-N
MW800.88 g/mol
LogP10.77
Rot. Bonds2

About (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione

(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione (PubChem CID 165023495) has the molecular formula C46H31F3O6S2 and a molecular weight of 800.88 g/mol. Its IUPAC name is (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
PubChem CID165023495
Molecular FormulaC46H31F3O6S2
Molecular Weight800.88 g/mol
Exact Mass800.15
IUPAC Name(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione
SMILESCc1ccc2c(c1)/C(=C/c1cc3c(s1)C1=CC4C=C5OC(C)(C)c6cc(/C=C7\C(=O)C(=O)c8ccc(C(F)(F)F)cc87)sc6C5=CC4C=C1OC3(C)C)C(=O)C2=O
InChIInChI=1S/C46H31F3O6S2/c1-20-6-8-26-28(10-20)30(40(52)38(26)50)16-24-18-34-42(56-24)32-11-21-14-37-33(12-22(21)13-36(32)54-44(34,2)3)43-35(45(4,5)55-37)19-25(57-43)17-31-29-15-23(46(47,48)49)7-9-27(29)39(51)41(31)53/h6-19,21-22H,1-5H3/b30-16-,31-17-
InChIKeyCVTDAUDLEIGMPL-SXPCWOMBSA-N
XLogP10.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
The IUPAC name of (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione (CID 165023495) is (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
The canonical SMILES for (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione is Cc1ccc2c(c1)/C(=C/c1cc3c(s1)C1=CC4C=C5OC(C)(C)c6cc(/C=C7\C(=O)C(=O)c8ccc(C(F)(F)F)cc87)sc6C5=CC4C=C1OC3(C)C)C(=O)C2=O.
What is the InChIKey of (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
The InChIKey is CVTDAUDLEIGMPL-SXPCWOMBSA-N. The full InChI is InChI=1S/C46H31F3O6S2/c1-20-6-8-26-28(10-20)30(40(52)38(26)50)16-24-18-34-42(56-24)32-11-21-14-37-33(12-22(21)13-36(32)54-44(34,2)3)43-35(45(4,5)55-37)19-25(57-43)17-31-29-15-23(46(47,48)49)7-9-27(29)39(51)41(31)53/h6-19,21-22H,1-5H3/b30-16-,31-17-.
What are the key properties of (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione?
(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione has a molecular weight of 800.88 g/mol, XLogP of 10.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-methylindene-1,2-dione is sourced from PubChem (CID 165023495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).