1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene

C44H34S4 — CID 101493038

IUPAC1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene
SMILESCSc1ccc(-c2cc(-c3ccc(SC)cc3)c3ccc4c(-c5ccc(SC)cc5)cc(-c5ccc(SC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C44H34S4/c1-45-31-13-5-27(6-14-31)39-25-40(28-7-15-32(46-2)16-8-28)36-23-24-38-42(30-11-19-34(48-4)20-12-30)26-41(29-9-17-33(47-3)18-10-29)37-22-21-35(39)43(36)44(37)38/h5-26H,1-4H3
InChIKeyMVCJBPCQZBRDGT-UHFFFAOYSA-N
MW691.02 g/mol
LogP14.14
Rot. Bonds8

About 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene

1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene (PubChem CID 101493038) has the molecular formula C44H34S4 and a molecular weight of 691.02 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene.

Molecular Properties

Compound Name1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene
PubChem CID101493038
Molecular FormulaC44H34S4
Molecular Weight691.02 g/mol
Exact Mass690.15
IUPAC Name1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene
SMILESCSc1ccc(-c2cc(-c3ccc(SC)cc3)c3ccc4c(-c5ccc(SC)cc5)cc(-c5ccc(SC)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C44H34S4/c1-45-31-13-5-27(6-14-31)39-25-40(28-7-15-32(46-2)16-8-28)36-23-24-38-42(30-11-19-34(48-4)20-12-30)26-41(29-9-17-33(47-3)18-10-29)37-22-21-35(39)43(36)44(37)38/h5-26H,1-4H3
InChIKeyMVCJBPCQZBRDGT-UHFFFAOYSA-N
XLogP14.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.02
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene?
The IUPAC name of 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene (CID 101493038) is 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene.
What is the SMILES notation for 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene?
The canonical SMILES for 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene is CSc1ccc(-c2cc(-c3ccc(SC)cc3)c3ccc4c(-c5ccc(SC)cc5)cc(-c5ccc(SC)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene?
The InChIKey is MVCJBPCQZBRDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34S4/c1-45-31-13-5-27(6-14-31)39-25-40(28-7-15-32(46-2)16-8-28)36-23-24-38-42(30-11-19-34(48-4)20-12-30)26-41(29-9-17-33(47-3)18-10-29)37-22-21-35(39)43(36)44(37)38/h5-26H,1-4H3.
What are the key properties of 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene?
1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene has a molecular weight of 691.02 g/mol, XLogP of 14.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrakis(4-methylsulfanylphenyl)pyrene is sourced from PubChem (CID 101493038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).