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

C31H18O4S2 — CID 164993376

IUPAC2-[[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
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C31H18O4S2/c1-31(2)23-13-15(11-21-25(32)17-7-3-4-8-18(17)26(21)33)36-29(23)30-24(31)14-16(37-30)12-22-27(34)19-9-5-6-10-20(19)28(22)35/h3-14H,1-2H3
InChIKeyHCHKZVUERNVBBW-UHFFFAOYSA-N
MW518.62 g/mol
LogP7.04
Rot. Bonds2

About 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

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 (PubChem CID 164993376) has the molecular formula C31H18O4S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID164993376
Molecular FormulaC31H18O4S2
Molecular Weight518.62 g/mol
Exact Mass518.06
IUPAC Name2-[[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
SMILESCC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C31H18O4S2/c1-31(2)23-13-15(11-21-25(32)17-7-3-4-8-18(17)26(21)33)36-29(23)30-24(31)14-16(37-30)12-22-27(34)19-9-5-6-10-20(19)28(22)35/h3-14H,1-2H3
InChIKeyHCHKZVUERNVBBW-UHFFFAOYSA-N
XLogP7.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 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?
The InChIKey is HCHKZVUERNVBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18O4S2/c1-31(2)23-13-15(11-21-25(32)17-7-3-4-8-18(17)26(21)33)36-29(23)30-24(31)14-16(37-30)12-22-27(34)19-9-5-6-10-20(19)28(22)35/h3-14H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 518.62 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164993376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).