dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate

C48H38N2O8S2 — CID 174006646

IUPACdibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(cc(C(=O)OCc3ccccc3)c3cc(N=C4C(=O)C5CCCCC5C4=O)sc32)c2sc(N=C3C(=O)C4CCCCC4C3=O)cc12
InChIInChI=1S/C48H38N2O8S2/c51-41-27-15-7-8-16-28(27)42(52)39(41)49-37-21-33-35(47(55)57-23-25-11-3-1-4-12-25)19-31-32(45(33)59-37)20-36(48(56)58-24-26-13-5-2-6-14-26)34-22-38(60-46(31)34)50-40-43(53)29-17-9-10-18-30(29)44(40)54/h1-6,11-14,19-22,27-30H,7-10,15-18,23-24H2
InChIKeyFCAOTJGIIWYHJO-UHFFFAOYSA-N
MW834.97 g/mol
LogP10.04
Rot. Bonds8

About dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate

dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate (PubChem CID 174006646) has the molecular formula C48H38N2O8S2 and a molecular weight of 834.97 g/mol. Its IUPAC name is dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
PubChem CID174006646
Molecular FormulaC48H38N2O8S2
Molecular Weight834.97 g/mol
Exact Mass834.21
IUPAC Namedibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cc2c(cc(C(=O)OCc3ccccc3)c3cc(N=C4C(=O)C5CCCCC5C4=O)sc32)c2sc(N=C3C(=O)C4CCCCC4C3=O)cc12
InChIInChI=1S/C48H38N2O8S2/c51-41-27-15-7-8-16-28(27)42(52)39(41)49-37-21-33-35(47(55)57-23-25-11-3-1-4-12-25)19-31-32(45(33)59-37)20-36(48(56)58-24-26-13-5-2-6-14-26)34-22-38(60-46(31)34)50-40-43(53)29-17-9-10-18-30(29)44(40)54/h1-6,11-14,19-22,27-30H,7-10,15-18,23-24H2
InChIKeyFCAOTJGIIWYHJO-UHFFFAOYSA-N
XLogP10.04
TPSA145.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.97
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The IUPAC name of dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate (CID 174006646) is dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate.
What is the SMILES notation for dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The canonical SMILES for dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate is O=C(OCc1ccccc1)c1cc2c(cc(C(=O)OCc3ccccc3)c3cc(N=C4C(=O)C5CCCCC5C4=O)sc32)c2sc(N=C3C(=O)C4CCCCC4C3=O)cc12.
What is the InChIKey of dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
The InChIKey is FCAOTJGIIWYHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O8S2/c51-41-27-15-7-8-16-28(27)42(52)39(41)49-37-21-33-35(47(55)57-23-25-11-3-1-4-12-25)19-31-32(45(33)59-37)20-36(48(56)58-24-26-13-5-2-6-14-26)34-22-38(60-46(31)34)50-40-43(53)29-17-9-10-18-30(29)44(40)54/h1-6,11-14,19-22,27-30H,7-10,15-18,23-24H2.
What are the key properties of dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate?
dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate has a molecular weight of 834.97 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,7-bis[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-[1]benzothiolo[7,6-g][1]benzothiole-5,10-dicarboxylate is sourced from PubChem (CID 174006646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).