cobalt;N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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)

C49H44CoF3N10O9S2- — CID 159918084

About cobalt;N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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 159918084) has the molecular formula C49H44CoF3N10O9S2- and a molecular weight of 1097.01 g/mol. Its IUPAC name is cobalt;N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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: 159918084
• Molecular Formula: C49H44CoF3N10O9S2-
• Molecular Weight: 1097.01 g/mol
• Exact Mass: 1096.20
• IUPAC Name: cobalt;N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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+](Cc3cc(F)c(F)c(F)c3)c3ccccc3C2(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/C31H34F3N2O.2C9H6N4O4S.Co/c1-6-31(4)24-11-9-10-12-27(24)36(20-21-17-25(32)30(34)26(33)18-21)29(31)16-14-22-13-15-23(19-28(22)37-5)35(7-2)8-3;2*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;/h9-19H,6-8,20H2,1-5H3;2*1-4H,(H2,10,12,14,15);/q+1;;;/p-2
• InChIKey: YKTPVOXROXRKEJ-UHFFFAOYSA-L
• XLogP: 8.54
• TPSA: 254.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.01
LogP ≤ 5	8.54
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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 159918084) is cobalt;N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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+](Cc3cc(F)c(F)c(F)c3)c3ccccc3C2(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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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 YKTPVOXROXRKEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H34F3N2O.2C9H6N4O4S.Co/c1-6-31(4)24-11-9-10-12-27(24)36(20-21-17-25(32)30(34)26(33)18-21)29(31)16-14-22-13-15-23(19-28(22)37-5)35(7-2)8-3;2*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;/h9-19H,6-8,20H2,1-5H3;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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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 1097.01 g/mol, XLogP of 8.54, 13 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-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-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 159918084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).