4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran

C48H40O2S2 — CID 102318746

IUPAC4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran
SMILESCOC(/C=C/C=C/C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)=C(\C=C\C=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)OC
InChIInChI=1S/C48H40O2S2/c1-49-43(31-19-3-9-21-37-33-45(39-23-11-5-12-24-39)51-46(34-37)40-25-13-6-14-26-40)44(50-2)32-20-4-10-22-38-35-47(41-27-15-7-16-28-41)52-48(36-38)42-29-17-8-18-30-42/h3-36H,1-2H3/b9-3+,10-4+,31-19+,32-20+,44-43+
InChIKeyRYQBIDMBWJDHPE-AGPWUBETSA-N
MW712.98 g/mol
LogP13.23
Rot. Bonds12

About 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran

4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran (PubChem CID 102318746) has the molecular formula C48H40O2S2 and a molecular weight of 712.98 g/mol. Its IUPAC name is 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran.

Molecular Properties

Compound Name4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran
PubChem CID102318746
Molecular FormulaC48H40O2S2
Molecular Weight712.98 g/mol
Exact Mass712.25
IUPAC Name4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran
SMILESCOC(/C=C/C=C/C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)=C(\C=C\C=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)OC
InChIInChI=1S/C48H40O2S2/c1-49-43(31-19-3-9-21-37-33-45(39-23-11-5-12-24-39)51-46(34-37)40-25-13-6-14-26-40)44(50-2)32-20-4-10-22-38-35-47(41-27-15-7-16-28-41)52-48(36-38)42-29-17-8-18-30-42/h3-36H,1-2H3/b9-3+,10-4+,31-19+,32-20+,44-43+
InChIKeyRYQBIDMBWJDHPE-AGPWUBETSA-N
XLogP13.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene
CID 177489702
4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate
CID 10974714
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614
cyclopropane;methyl 5-(4-phenylphenyl)penta-2,4-dienoate
CID 88841794
[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate
CID 11630606
2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine
CID 58816776
(2E)-2-(6-phenylthiopyran-2-ylidene)propanal
CID 135053168
[2-(2,6-diphenylpyran-4-ylidene)-1-methoxyethylidene]tungsten
CID 11786839
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one
CID 142364034
(2,6-diphenyl-4H-thiopyran-4-yl)-trimethylsilane
CID 12887587
1,1'-biphenyl;methoxyphosphane
CID 69051753

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran?
The IUPAC name of 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran (CID 102318746) is 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran.
What is the SMILES notation for 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran?
The canonical SMILES for 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran is COC(/C=C/C=C/C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)=C(\C=C\C=C\C=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)OC.
What is the InChIKey of 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran?
The InChIKey is RYQBIDMBWJDHPE-AGPWUBETSA-N. The full InChI is InChI=1S/C48H40O2S2/c1-49-43(31-19-3-9-21-37-33-45(39-23-11-5-12-24-39)51-46(34-37)40-25-13-6-14-26-40)44(50-2)32-20-4-10-22-38-35-47(41-27-15-7-16-28-41)52-48(36-38)42-29-17-8-18-30-42/h3-36H,1-2H3/b9-3+,10-4+,31-19+,32-20+,44-43+.
What are the key properties of 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran?
4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran has a molecular weight of 712.98 g/mol, XLogP of 13.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran is sourced from PubChem (CID 102318746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).