2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate

C25H19ClO4S — CID 3049739

IUPAC2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)c3c([s+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19S.ClHO4/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;2-1(3,4)5/h1-14,17H,15-16H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyVLJJFNGMCRUEAD-UHFFFAOYSA-M
MW450.94 g/mol
LogP2.37
Rot. Bonds2

About 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate

2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate (PubChem CID 3049739) has the molecular formula C25H19ClO4S and a molecular weight of 450.94 g/mol. Its IUPAC name is 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate.

Molecular Properties

Compound Name2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate
PubChem CID3049739
Molecular FormulaC25H19ClO4S
Molecular Weight450.94 g/mol
Exact Mass450.07
IUPAC Name2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)c3c([s+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19S.ClHO4/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;2-1(3,4)5/h1-14,17H,15-16H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyVLJJFNGMCRUEAD-UHFFFAOYSA-M
XLogP2.37
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate?
The IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate (CID 3049739) is 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate.
What is the SMILES notation for 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate?
The canonical SMILES for 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)c3c([s+]2)-c2ccccc2CC3)cc1.
What is the InChIKey of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate?
The InChIKey is VLJJFNGMCRUEAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19S.ClHO4/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;2-1(3,4)5/h1-14,17H,15-16H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate?
2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate has a molecular weight of 450.94 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate is sourced from PubChem (CID 3049739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).