benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate

C40H15N5O6S2 — CID 167050811

About benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate

benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (PubChem CID 167050811) has the molecular formula C40H15N5O6S2 and a molecular weight of 725.72 g/mol. Its IUPAC name is benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate.

Molecular Properties

• Compound Name: benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
• PubChem CID: 167050811
• Molecular Formula: C40H15N5O6S2
• Molecular Weight: 725.72 g/mol
• Exact Mass: 725.05
• IUPAC Name: benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
• SMILES: N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc1n3C(=O)OCc1ccccc1)C2=O
• InChI: InChI=1S/C40H15N5O6S2/c41-14-20-6-26-27(7-21(20)15-42)35(47)30(34(26)46)10-24-12-32-38(52-24)39-33(45(32)40(50)51-18-19-4-2-1-3-5-19)13-25(53-39)11-31-36(48)28-8-22(16-43)23(17-44)9-29(28)37(31)49/h1-13H,18H2
• InChIKey: KYGFAWIJEINAAT-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 194.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.72
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?

The IUPAC name of benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate (CID 167050811) is benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate.

What is the SMILES notation for benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?

The canonical SMILES for benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)c1sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc1n3C(=O)OCc1ccccc1)C2=O.

What is the InChIKey of benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?

The InChIKey is KYGFAWIJEINAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H15N5O6S2/c41-14-20-6-26-27(7-21(20)15-42)35(47)30(34(26)46)10-24-12-32-38(52-24)39-33(45(32)40(50)51-18-19-4-2-1-3-5-19)13-25(53-39)11-31-36(48)28-8-22(16-43)23(17-44)9-29(28)37(31)49/h1-13H,18H2.

What are the key properties of benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate?

benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate has a molecular weight of 725.72 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4,10-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate is sourced from PubChem (CID 167050811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).