(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine

C25H22N2S — CID 166908754

IUPAC(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1cccc2c1Sc1ccccc1C2(C)C)c1ccccc1
InChIInChI=1S/C25H22N2S/c1-25(2)19-12-6-7-14-23(19)28-24-18(11-8-13-20(24)25)22(27)16-15-21(26)17-9-4-3-5-10-17/h3-16,26-27H,1-2H3/b16-15-,26-21-,27-22-
InChIKeyWPKKAGDPCJEWTC-LAXKUTPTSA-N
MW382.53 g/mol
LogP6.47
Rot. Bonds4

About (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine

(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine (PubChem CID 166908754) has the molecular formula C25H22N2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine.

Molecular Properties

Compound Name(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine
PubChem CID166908754
Molecular FormulaC25H22N2S
Molecular Weight382.53 g/mol
Exact Mass382.15
IUPAC Name(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1cccc2c1Sc1ccccc1C2(C)C)c1ccccc1
InChIInChI=1S/C25H22N2S/c1-25(2)19-12-6-7-14-23(19)28-24-18(11-8-13-20(24)25)22(27)16-15-21(26)17-9-4-3-5-10-17/h3-16,26-27H,1-2H3/b16-15-,26-21-,27-22-
InChIKeyWPKKAGDPCJEWTC-LAXKUTPTSA-N
XLogP6.47
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
CID 166908314
(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine
CID 138574374
(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine
CID 166908636
(9,9-dimethylthioxanthen-4-yl)boronic acid
CID 123294352
(Z)-4-imino-4-phenylbut-2-enimidamide
CID 143937504
[3-(9,9-dimethylacridin-10-yl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-diphenylsilane
CID 140831743
(Z)-1,4-diphenylbut-2-en-1-imine;ethane
CID 145272751
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
2-(3-bromophenyl)-9,9-dimethylthioxanthene
CID 166679111
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172
(Z)-1-(9,9-dimethylacridin-10-yl)but-2-en-1-imine
CID 153452527
(2Z)-4-bromo-3-methyl-1-phenylpenta-2,4-dien-1-imine
CID 131981966

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine?
The IUPAC name of (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine (CID 166908754) is (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine.
What is the SMILES notation for (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine?
The canonical SMILES for (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine is [H]/N=C(/C=C\C(=N\[H])c1cccc2c1Sc1ccccc1C2(C)C)c1ccccc1.
What is the InChIKey of (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine?
The InChIKey is WPKKAGDPCJEWTC-LAXKUTPTSA-N. The full InChI is InChI=1S/C25H22N2S/c1-25(2)19-12-6-7-14-23(19)28-24-18(11-8-13-20(24)25)22(27)16-15-21(26)17-9-4-3-5-10-17/h3-16,26-27H,1-2H3/b16-15-,26-21-,27-22-.
What are the key properties of (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine?
(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine has a molecular weight of 382.53 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine is sourced from PubChem (CID 166908754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).