4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)

C41H38ClCoN10O8S2- — CID 159867278

About 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)

4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one) (PubChem CID 159867278) has the molecular formula C41H38ClCoN10O8S2- and a molecular weight of 957.34 g/mol. Its IUPAC name is 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one).

Molecular Properties

• Compound Name: 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)
• PubChem CID: 159867278
• Molecular Formula: C41H38ClCoN10O8S2-
• Molecular Weight: 957.34 g/mol
• Exact Mass: 956.13
• IUPAC Name: 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;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(Cl)cc3C2(C)C)cc1.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/C23H28ClN2.2C9H6N4O4S.Co/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-23(3,4)20-16-18(24)11-14-21(20)25(22)5;2*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;/h8-16H,6-7H2,1-5H3;2*1-4H,(H2,10,12,14,15);/q+1;;;/p-2
• InChIKey: VAAFMIHSPJUDQR-UHFFFAOYSA-L
• XLogP: 6.81
• TPSA: 244.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.34
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)?

The IUPAC name of 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one) (CID 159867278) is 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;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 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)?

The canonical SMILES for 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;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(Cl)cc3C2(C)C)cc1.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 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;bis(3-hydroxy-4-[(5-nitro-1,3-thiazol-3-id-2-ylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one)?

The InChIKey is VAAFMIHSPJUDQR-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H28ClN2.2C9H6N4O4S.Co/c1-6-26(7-2)19-12-8-17(9-13-19)10-15-22-23(3,4)20-16-18(24)11-14-21(20)25(22)5;2*14-5-1-2-6(7(15)3-5)11-12-9-10-4-8(18-9)13(16)17;/h8-16H,6-7H2,1-5H3;2*1-4H,(H2,10,12,14,15);/q+1;;;/p-2.

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

4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;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 957.34 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline;cobalt;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 159867278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).