2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene

C32H28S — CID 129276072

IUPAC2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene
SMILESCCc1ccc(CSC(c2ccccc2)(c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C32H28S/c1-2-25-17-19-26(20-18-25)24-33-32(29-13-5-3-6-14-29,30-15-7-4-8-16-30)31-22-21-27-11-9-10-12-28(27)23-31/h3-23H,2,24H2,1H3
InChIKeyKWXACTFNMLVHHQ-UHFFFAOYSA-N
MW444.64 g/mol
LogP8.63
Rot. Bonds7

About 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene

2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene (PubChem CID 129276072) has the molecular formula C32H28S and a molecular weight of 444.64 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene
PubChem CID129276072
Molecular FormulaC32H28S
Molecular Weight444.64 g/mol
Exact Mass444.19
IUPAC Name2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene
SMILESCCc1ccc(CSC(c2ccccc2)(c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C32H28S/c1-2-25-17-19-26(20-18-25)24-33-32(29-13-5-3-6-14-29,30-15-7-4-8-16-30)31-22-21-27-11-9-10-12-28(27)23-31/h3-23H,2,24H2,1H3
InChIKeyKWXACTFNMLVHHQ-UHFFFAOYSA-N
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene?
The IUPAC name of 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene (CID 129276072) is 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene.
What is the SMILES notation for 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene?
The canonical SMILES for 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene is CCc1ccc(CSC(c2ccccc2)(c2ccccc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene?
The InChIKey is KWXACTFNMLVHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28S/c1-2-25-17-19-26(20-18-25)24-33-32(29-13-5-3-6-14-29,30-15-7-4-8-16-30)31-22-21-27-11-9-10-12-28(27)23-31/h3-23H,2,24H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene?
2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene has a molecular weight of 444.64 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylsulfanyl-diphenylmethyl]naphthalene is sourced from PubChem (CID 129276072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).