11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione

C31H26N2O4S2 — CID 88840798

IUPAC11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione
SMILESO=C1C2=Cc3ccccc3C(C(=O)N1CCCCCCCN1C(=O)C3=Cc4ccccc4C(C1=O)C3=S)C2=S
InChIInChI=1S/C31H26N2O4S2/c34-28-22-16-18-10-4-6-12-20(18)24(26(22)38)30(36)32(28)14-8-2-1-3-9-15-33-29(35)23-17-19-11-5-7-13-21(19)25(27(23)39)31(33)37/h4-7,10-13,16-17,24-25H,1-3,8-9,14-15H2
InChIKeyGLWUPIOBEYXKGA-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.78
Rot. Bonds8

About 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione

11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione (PubChem CID 88840798) has the molecular formula C31H26N2O4S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione
PubChem CID88840798
Molecular FormulaC31H26N2O4S2
Molecular Weight554.69 g/mol
Exact Mass554.13
IUPAC Name11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione
SMILESO=C1C2=Cc3ccccc3C(C(=O)N1CCCCCCCN1C(=O)C3=Cc4ccccc4C(C1=O)C3=S)C2=S
InChIInChI=1S/C31H26N2O4S2/c34-28-22-16-18-10-4-6-12-20(18)24(26(22)38)30(36)32(28)14-8-2-1-3-9-15-33-29(35)23-17-19-11-5-7-13-21(19)25(27(23)39)31(33)37/h4-7,10-13,16-17,24-25H,1-3,8-9,14-15H2
InChIKeyGLWUPIOBEYXKGA-UHFFFAOYSA-N
XLogP4.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione (CID 88840798) is 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione is O=C1C2=Cc3ccccc3C(C(=O)N1CCCCCCCN1C(=O)C3=Cc4ccccc4C(C1=O)C3=S)C2=S.
What is the InChIKey of 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
The InChIKey is GLWUPIOBEYXKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4S2/c34-28-22-16-18-10-4-6-12-20(18)24(26(22)38)30(36)32(28)14-8-2-1-3-9-15-33-29(35)23-17-19-11-5-7-13-21(19)25(27(23)39)31(33)37/h4-7,10-13,16-17,24-25H,1-3,8-9,14-15H2.
What are the key properties of 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione?
11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione has a molecular weight of 554.69 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[7-(10,12-dioxo-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraen-11-yl)heptyl]-13-sulfanylidene-11-azatricyclo[7.3.1.02,7]trideca-2,4,6,8-tetraene-10,12-dione is sourced from PubChem (CID 88840798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).