(3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran

C47H42OS — CID 126729221

IUPAC(3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran
SMILESC=CC(=C)c1ccccc1SCC1=C(C)C(C)(C)/C(=C/C(=C\C)c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)CO1
InChIInChI=1S/C47H42OS/c1-7-31(3)38-15-13-14-20-46(38)49-30-45-32(4)47(5,6)37(29-48-45)27-33(8-2)34-21-23-35(24-22-34)36-25-26-43-41-18-10-9-16-39(41)40-17-11-12-19-42(40)44(43)28-36/h7-28H,1,3,29-30H2,2,4-6H3/b33-8+,37-27+
InChIKeyFXXRUBQZBRSOQL-PQRYWOPZSA-N
MW654.92 g/mol
LogP13.46
Rot. Bonds8

About (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran

(3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran (PubChem CID 126729221) has the molecular formula C47H42OS and a molecular weight of 654.92 g/mol. Its IUPAC name is (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran.

Molecular Properties

Compound Name(3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran
PubChem CID126729221
Molecular FormulaC47H42OS
Molecular Weight654.92 g/mol
Exact Mass654.30
IUPAC Name(3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran
SMILESC=CC(=C)c1ccccc1SCC1=C(C)C(C)(C)/C(=C/C(=C\C)c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)CO1
InChIInChI=1S/C47H42OS/c1-7-31(3)38-15-13-14-20-46(38)49-30-45-32(4)47(5,6)37(29-48-45)27-33(8-2)34-21-23-35(24-22-34)36-25-26-43-41-18-10-9-16-39(41)40-17-11-12-19-42(40)44(43)28-36/h7-28H,1,3,29-30H2,2,4-6H3/b33-8+,37-27+
InChIKeyFXXRUBQZBRSOQL-PQRYWOPZSA-N
XLogP13.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran?
The IUPAC name of (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran (CID 126729221) is (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran.
What is the SMILES notation for (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran?
The canonical SMILES for (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran is C=CC(=C)c1ccccc1SCC1=C(C)C(C)(C)/C(=C/C(=C\C)c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)CO1.
What is the InChIKey of (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran?
The InChIKey is FXXRUBQZBRSOQL-PQRYWOPZSA-N. The full InChI is InChI=1S/C47H42OS/c1-7-31(3)38-15-13-14-20-46(38)49-30-45-32(4)47(5,6)37(29-48-45)27-33(8-2)34-21-23-35(24-22-34)36-25-26-43-41-18-10-9-16-39(41)40-17-11-12-19-42(40)44(43)28-36/h7-28H,1,3,29-30H2,2,4-6H3/b33-8+,37-27+.
What are the key properties of (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran?
(3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran has a molecular weight of 654.92 g/mol, XLogP of 13.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-[(2-buta-1,3-dien-2-ylphenyl)sulfanylmethyl]-4,4,5-trimethyl-3-[(E)-2-(4-triphenylen-2-ylphenyl)but-2-enylidene]pyran is sourced from PubChem (CID 126729221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).