benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate

C44H21N5O6S2 — CID 167050945

About benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate

benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate (PubChem CID 167050945) has the molecular formula C44H21N5O6S2 and a molecular weight of 779.82 g/mol. Its IUPAC name is benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
• PubChem CID: 167050945
• Molecular Formula: C44H21N5O6S2
• Molecular Weight: 779.82 g/mol
• Exact Mass: 779.09
• IUPAC Name: benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate
• SMILES: O=C1C(=Cc2nc3c4nn(C(=O)OCc5ccccc5)nc4c4nc(C=C5C(=O)c6cc7ccccc7cc6C5=O)sc4c3s2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C44H21N5O6S2/c50-38-26-14-22-10-4-5-11-23(22)15-27(26)39(51)30(38)18-32-45-36-34-35(48-49(47-34)44(54)55-20-21-8-2-1-3-9-21)37-43(42(36)56-32)57-33(46-37)19-31-40(52)28-16-24-12-6-7-13-25(24)17-29(28)41(31)53/h1-19H,20H2
• InChIKey: JZAUVBMXPOZRRO-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 151.07 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.82
LogP ≤ 5	9.07
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 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?

The IUPAC name of benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate (CID 167050945) is benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate.

What is the SMILES notation for benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?

The canonical SMILES for benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate is O=C1C(=Cc2nc3c4nn(C(=O)OCc5ccccc5)nc4c4nc(C=C5C(=O)c6cc7ccccc7cc6C5=O)sc4c3s2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?

The InChIKey is JZAUVBMXPOZRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H21N5O6S2/c50-38-26-14-22-10-4-5-11-23(22)15-27(26)39(51)30(38)18-32-45-36-34-35(48-49(47-34)44(54)55-20-21-8-2-1-3-9-21)37-43(42(36)56-32)57-33(46-37)19-31-40(52)28-16-24-12-6-7-13-25(24)17-29(28)41(31)53/h1-19H,20H2.

What are the key properties of benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate?

benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate has a molecular weight of 779.82 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 9,14-bis[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene-4-carboxylate is sourced from PubChem (CID 167050945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).