4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate

C43H37F6PS2 — CID 10974714

IUPAC4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate
SMILESCc1ccccc1C1=CC(=C/C=C/C=C/c2cc(-c3ccccc3C)[s+]c(-c3ccccc3C)c2)C=C(c2ccccc2C)S1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C43H37S2.F6P/c1-30-16-8-12-22-36(30)40-26-34(27-41(44-40)37-23-13-9-17-31(37)2)20-6-5-7-21-35-28-42(38-24-14-10-18-32(38)3)45-43(29-35)39-25-15-11-19-33(39)4;1-7(2,3,4,5)6/h5-29H,1-4H3;/q+1;-1
InChIKeyAEXZXRCRCUFULA-UHFFFAOYSA-N
MW762.87 g/mol
LogP16.30
Rot. Bonds7

About 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate

4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate (PubChem CID 10974714) has the molecular formula C43H37F6PS2 and a molecular weight of 762.87 g/mol. Its IUPAC name is 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate.

Molecular Properties

Compound Name4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate
PubChem CID10974714
Molecular FormulaC43H37F6PS2
Molecular Weight762.87 g/mol
Exact Mass762.20
IUPAC Name4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate
SMILESCc1ccccc1C1=CC(=C/C=C/C=C/c2cc(-c3ccccc3C)[s+]c(-c3ccccc3C)c2)C=C(c2ccccc2C)S1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C43H37S2.F6P/c1-30-16-8-12-22-36(30)40-26-34(27-41(44-40)37-23-13-9-17-31(37)2)20-6-5-7-21-35-28-42(38-24-14-10-18-32(38)3)45-43(29-35)39-25-15-11-19-33(39)4;1-7(2,3,4,5)6/h5-29H,1-4H3;/q+1;-1
InChIKeyAEXZXRCRCUFULA-UHFFFAOYSA-N
XLogP16.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran
CID 140811351
4-[(1Z,3Z)-hexa-1,3,5-trienyl]-2-methyl-1-(2-methylphenyl)benzene
CID 145204136
4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
CID 139796304
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
1-methyl-2-[6-(2-methylphenyl)hexa-1,3,5-trienyl]benzene
CID 2729839
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
ethane;1-methyl-2-(2-methylphenyl)-4-[(E)-prop-1-enyl]benzene
CID 90727526
ethane;1,3,5-tris(2-methylphenyl)benzene
CID 157145659
2-[(1E,3E,5E)-6-(2,6-dimethylphenyl)hexa-1,3,5-trienyl]-1,3-dimethylbenzene
CID 102315083
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59817209
2-fluoro-1,4-bis[(E)-2-(2-methylphenyl)ethenyl]benzene
CID 156631017

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate?
The IUPAC name of 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) is 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate.
What is the SMILES notation for 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate?
The canonical SMILES for 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate is Cc1ccccc1C1=CC(=C/C=C/C=C/c2cc(-c3ccccc3C)[s+]c(-c3ccccc3C)c2)C=C(c2ccccc2C)S1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate?
The InChIKey is AEXZXRCRCUFULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37S2.F6P/c1-30-16-8-12-22-36(30)40-26-34(27-41(44-40)37-23-13-9-17-31(37)2)20-6-5-7-21-35-28-42(38-24-14-10-18-32(38)3)45-43(29-35)39-25-15-11-19-33(39)4;1-7(2,3,4,5)6/h5-29H,1-4H3;/q+1;-1.
What are the key properties of 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate?
4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate has a molecular weight of 762.87 g/mol, XLogP of 16.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-5-[2,6-bis(2-methylphenyl)thiopyran-4-ylidene]penta-1,3-dienyl]-2,6-bis(2-methylphenyl)thiopyrylium hexafluorophosphate is sourced from PubChem (CID 10974714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).