[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate

C24H25N3S — CID 11153434

IUPAC[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.N#C[S-]
InChIInChI=1S/C23H25N2.CHNS/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;2-1-3/h5-17H,1-4H3;3H/q+1;/p-1
InChIKeyAAVIQDOAYUQZPP-UHFFFAOYSA-M
MW387.55 g/mol
LogP4.41
Rot. Bonds3

About [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate

[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate (PubChem CID 11153434) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
PubChem CID11153434
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC Name[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.N#C[S-]
InChIInChI=1S/C23H25N2.CHNS/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;2-1-3/h5-17H,1-4H3;3H/q+1;/p-1
InChIKeyAAVIQDOAYUQZPP-UHFFFAOYSA-M
XLogP4.41
TPSA30.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
[4-[[3-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 14574834
bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 90660777
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 18457887
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;hydroxy(dioxo)tungsten;hydroxy hydrogen phosphate
CID 6454250
[4-[[4-(dimethylamino)phenyl]-[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 102089262
[4-[[4-(dimethylamino)phenyl]-(8-phenylnaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 101255429
[4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 12964456

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate (CID 11153434) is [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.N#C[S-].
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate?
The InChIKey is AAVIQDOAYUQZPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2.CHNS/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;2-1-3/h5-17H,1-4H3;3H/q+1;/p-1.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate?
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate has a molecular weight of 387.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate is sourced from PubChem (CID 11153434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).