cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)

C43H42CoFN10O9S2- — CID 162080788

About cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)

cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one) (PubChem CID 162080788) has the molecular formula C43H42CoFN10O9S2- and a molecular weight of 984.93 g/mol. Its IUPAC name is cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one).

Molecular Properties

• Compound Name: cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)
• PubChem CID: 162080788
• Molecular Formula: C43H42CoFN10O9S2-
• Molecular Weight: 984.93 g/mol
• Exact Mass: 984.19
• IUPAC Name: cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)
• SMILES: CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)CC)c(OC)c1.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.[Co]
• InChI: InChI=1S/C25H32FN2O.2C9H6N4O4S.Co/c1-7-25(4)21-16-19(26)12-14-22(21)27(5)24(25)15-11-18-10-13-20(17-23(18)29-6)28(8-2)9-3;2*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;/h10-17H,7-9H2,1-6H3;2*1-4H,(H2,10,12,14,15);/q+1;;;/p-2
• InChIKey: UEYUDCAIDCKLHK-UHFFFAOYSA-L
• XLogP: 6.69
• TPSA: 254.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.93
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)?

The IUPAC name of cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one) (CID 162080788) is cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one).

What is the SMILES notation for cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)?

The canonical SMILES for cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one) is CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccc(F)cc3C2(C)CC)c(OC)c1.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.O=C1C=CC(=NN=c2[n-]cc([N+](=O)[O-])s2)C(O)=C1.[Co].

What is the InChIKey of cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)?

The InChIKey is UEYUDCAIDCKLHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32FN2O.2C9H6N4O4S.Co/c1-7-25(4)21-16-19(26)12-14-22(21)27(5)24(25)15-11-18-10-13-20(17-23(18)29-6)28(8-2)9-3;2*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;/h10-17H,7-9H2,1-6H3;2*1-4H,(H2,10,12,14,15);/q+1;;;/p-2.

What are the key properties of cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)?

cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one) has a molecular weight of 984.93 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one) is sourced from PubChem (CID 162080788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).