(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine

C40H34N2S — CID 166908636

IUPAC(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1cccc(-c2cccc(-c3ccc4c(c3)C3(CCCCC3)c3ccccc3S4)c2)c1)c1ccccc1
InChIInChI=1S/C40H34N2S/c41-36(28-11-3-1-4-12-28)20-21-37(42)33-16-10-15-31(26-33)29-13-9-14-30(25-29)32-19-22-39-35(27-32)40(23-7-2-8-24-40)34-17-5-6-18-38(34)43-39/h1,3-6,9-22,25-27,41-42H,2,7-8,23-24H2/b21-20-,41-36-,42-37-
InChIKeyNWMOPDXMWFPMGC-CVRYSJJNSA-N
MW574.79 g/mol
LogP10.73
Rot. Bonds6

About (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine

(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine (PubChem CID 166908636) has the molecular formula C40H34N2S and a molecular weight of 574.79 g/mol. Its IUPAC name is (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine.

Molecular Properties

Compound Name(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine
PubChem CID166908636
Molecular FormulaC40H34N2S
Molecular Weight574.79 g/mol
Exact Mass574.24
IUPAC Name(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1cccc(-c2cccc(-c3ccc4c(c3)C3(CCCCC3)c3ccccc3S4)c2)c1)c1ccccc1
InChIInChI=1S/C40H34N2S/c41-36(28-11-3-1-4-12-28)20-21-37(42)33-16-10-15-31(26-33)29-13-9-14-30(25-29)32-19-22-39-35(27-32)40(23-7-2-8-24-40)34-17-5-6-18-38(34)43-39/h1,3-6,9-22,25-27,41-42H,2,7-8,23-24H2/b21-20-,41-36-,42-37-
InChIKeyNWMOPDXMWFPMGC-CVRYSJJNSA-N
XLogP10.73
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 510.73
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-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine
CID 166908754
2'-methylspiro[cyclohexane-1,9'-thioxanthene]
CID 69166832
2-(3-bromophenyl)-9,9-dimethylthioxanthene
CID 166679111
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159514358
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159556137
(Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine
CID 170026216

Frequently Asked Questions

What is the IUPAC name of (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine?
The IUPAC name of (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine (CID 166908636) is (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine.
What is the SMILES notation for (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine?
The canonical SMILES for (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine is [H]/N=C(/C=C\C(=N\[H])c1cccc(-c2cccc(-c3ccc4c(c3)C3(CCCCC3)c3ccccc3S4)c2)c1)c1ccccc1.
What is the InChIKey of (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine?
The InChIKey is NWMOPDXMWFPMGC-CVRYSJJNSA-N. The full InChI is InChI=1S/C40H34N2S/c41-36(28-11-3-1-4-12-28)20-21-37(42)33-16-10-15-31(26-33)29-13-9-14-30(25-29)32-19-22-39-35(27-32)40(23-7-2-8-24-40)34-17-5-6-18-38(34)43-39/h1,3-6,9-22,25-27,41-42H,2,7-8,23-24H2/b21-20-,41-36-,42-37-.
What are the key properties of (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine?
(Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine has a molecular weight of 574.79 g/mol, XLogP of 10.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-phenyl-4-[3-(3-spiro[cyclohexane-1,9'-thioxanthene]-2'-ylphenyl)phenyl]but-2-ene-1,4-diimine is sourced from PubChem (CID 166908636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).