(3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione

About (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione

(3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione (PubChem CID 164975181) has the molecular formula C38H25F3O4S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione.

Molecular Properties

Compound Name	(3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione
PubChem CID	164975181
Molecular Formula	C38H25F3O4S2
Molecular Weight	666.74 g/mol
Exact Mass	666.11
IUPAC Name	(3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione
SMILES	Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c(c1C2(C)C)C(C)(C)C(/C=C1\C(=O)C(=O)c2cc(C(F)(F)F)ccc21)=C3
InChI	InChI=1S/C38H25F3O4S2/c1-16-6-8-20-22(10-16)30(42)33(45)25(20)14-19-15-26-34(46-19)35-29(37(26,4)5)28-27(47-35)13-18(36(28,2)3)12-24-21-9-7-17(38(39,40)41)11-23(21)31(43)32(24)44/h6-15H,1-5H3/b24-12-,25-14-
InChIKey	OVTLNRYCQFNITQ-PBVNCHJDSA-N
XLogP	9.27
TPSA	68.28 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione?

The IUPAC name of (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione (CID 164975181) is (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione.

What is the SMILES notation for (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione?

The canonical SMILES for (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c(c1C2(C)C)C(C)(C)C(/C=C1\C(=O)C(=O)c2cc(C(F)(F)F)ccc21)=C3.

What is the InChIKey of (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione?

The InChIKey is OVTLNRYCQFNITQ-PBVNCHJDSA-N. The full InChI is InChI=1S/C38H25F3O4S2/c1-16-6-8-20-22(10-16)30(42)33(45)25(20)14-19-15-26-34(46-19)35-29(37(26,4)5)28-27(47-35)13-18(36(28,2)3)12-24-21-9-7-17(38(39,40)41)11-23(21)31(43)32(24)44/h6-15H,1-5H3/b24-12-,25-14-.

What are the key properties of (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione?

(3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione has a molecular weight of 666.74 g/mol, XLogP of 9.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[11-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6-methylindene-1,2-dione is sourced from PubChem (CID 164975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).