bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)

C34H42F6N4O4 — CID 88715193

About bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)

bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 88715193) has the molecular formula C34H42F6N4O4 and a molecular weight of 684.72 g/mol. Its IUPAC name is bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 88715193
• Molecular Formula: C34H42F6N4O4
• Molecular Weight: 684.72 g/mol
• Exact Mass: 684.31
• IUPAC Name: bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)
• SMILES: CCN(CC)c1ccc([N+](=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H42N4.2C2HF3O2/c1-7-31(8-2)25-13-19-28(20-14-25)34(29-21-15-26(16-22-29)32(9-3)10-4)30-23-17-27(18-24-30)33(11-5)12-6;2*3-2(4,5)1(6)7/h13-24H,7-12H2,1-6H3;2*(H,6,7)/q+2;;/p-2
• InChIKey: DUICSBOPBBPUTD-UHFFFAOYSA-L
• XLogP: 4.87
• TPSA: 92.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate) (CID 88715193) is bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate) is CCN(CC)c1ccc([N+](=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is DUICSBOPBBPUTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N4.2C2HF3O2/c1-7-31(8-2)25-13-19-28(20-14-25)34(29-21-15-26(16-22-29)32(9-3)10-4)30-23-17-27(18-24-30)33(11-5)12-6;2*3-2(4,5)1(6)7/h13-24H,7-12H2,1-6H3;2*(H,6,7)/q+2;;/p-2.

What are the key properties of bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)?

bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 684.72 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 88715193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).