4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid

C34H24F3NO3S2 — CID 171930245

IUPAC4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid
SMILESN#Cc1ccc(CSCc2ccccc2-c2c3ccccc3cc3cc4ccccc4cc23)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C33H23NS.CHF3O3S/c34-20-23-13-15-24(16-14-23)21-35-22-28-10-4-6-12-31(28)33-30-11-5-3-9-27(30)18-29-17-25-7-1-2-8-26(25)19-32(29)33;2-1(3,4)8(5,6)7/h1-19H,21-22H2;(H,5,6,7)
InChIKeyCMFPUVIDTIIVMA-UHFFFAOYSA-N
MW615.70 g/mol
LogP9.51
Rot. Bonds5

About 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid

4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid (PubChem CID 171930245) has the molecular formula C34H24F3NO3S2 and a molecular weight of 615.70 g/mol. Its IUPAC name is 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid
PubChem CID171930245
Molecular FormulaC34H24F3NO3S2
Molecular Weight615.70 g/mol
Exact Mass615.11
IUPAC Name4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid
SMILESN#Cc1ccc(CSCc2ccccc2-c2c3ccccc3cc3cc4ccccc4cc23)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C33H23NS.CHF3O3S/c34-20-23-13-15-24(16-14-23)21-35-22-28-10-4-6-12-31(28)33-30-11-5-3-9-27(30)18-29-17-25-7-1-2-8-26(25)19-32(29)33;2-1(3,4)8(5,6)7/h1-19H,21-22H2;(H,5,6,7)
InChIKeyCMFPUVIDTIIVMA-UHFFFAOYSA-N
XLogP9.51
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid?
The IUPAC name of 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid (CID 171930245) is 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid?
The canonical SMILES for 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid is N#Cc1ccc(CSCc2ccccc2-c2c3ccccc3cc3cc4ccccc4cc23)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid?
The InChIKey is CMFPUVIDTIIVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NS.CHF3O3S/c34-20-23-13-15-24(16-14-23)21-35-22-28-10-4-6-12-31(28)33-30-11-5-3-9-27(30)18-29-17-25-7-1-2-8-26(25)19-32(29)33;2-1(3,4)8(5,6)7/h1-19H,21-22H2;(H,5,6,7).
What are the key properties of 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid?
4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid has a molecular weight of 615.70 g/mol, XLogP of 9.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tetracen-5-ylphenyl)methylsulfanylmethyl]benzonitrile;trifluoromethanesulfonic acid is sourced from PubChem (CID 171930245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).