2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione

C20H14GeO2S2 — CID 159553455

IUPAC2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione
SMILESC[Ge]1(C)c2ccsc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C20H14GeO2S2/c1-21(2)15-7-8-24-19(15)20-16(21)10-11(25-20)9-14-17(22)12-5-3-4-6-13(12)18(14)23/h3-10H,1-2H3
InChIKeyIBXYROVKLMHLSK-UHFFFAOYSA-N
MW423.07 g/mol
LogP4.08
Rot. Bonds1

About 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione

2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione (PubChem CID 159553455) has the molecular formula C20H14GeO2S2 and a molecular weight of 423.07 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione
PubChem CID159553455
Molecular FormulaC20H14GeO2S2
Molecular Weight423.07 g/mol
Exact Mass423.96
IUPAC Name2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione
SMILESC[Ge]1(C)c2ccsc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C20H14GeO2S2/c1-21(2)15-7-8-24-19(15)20-16(21)10-11(25-20)9-14-17(22)12-5-3-4-6-13(12)18(14)23/h3-10H,1-2H3
InChIKeyIBXYROVKLMHLSK-UHFFFAOYSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.07
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280
2-[[4-[(1,3-dioxoinden-2-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-11-yl]methylidene]indene-1,3-dione
CID 164981130
CID 164759405
CID 164759405
2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
CID 164998146
9-(thiophen-2-ylmethylidene)benzo[f][1]benzothiol-4-one
CID 71424442
(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
CID 164978336
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
CID 164977330
(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164953672
(2Z,6E,7E)-7-ethylidene-2,6-bis(thieno[3,2-b]thiophen-5-ylmethylidene)-s-indacene-1,3,5-trione
CID 165391687
2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
CID 138500696

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione (CID 159553455) is 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione is C[Ge]1(C)c2ccsc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione?
The InChIKey is IBXYROVKLMHLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14GeO2S2/c1-21(2)15-7-8-24-19(15)20-16(21)10-11(25-20)9-14-17(22)12-5-3-4-6-13(12)18(14)23/h3-10H,1-2H3.
What are the key properties of 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione?
2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione has a molecular weight of 423.07 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 159553455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).