diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate

C38H26O3S3 — CID 87901254

IUPACdiphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.c1ccc(-c2ccsc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H17S2.C16H10O3S/c1-4-10-18(11-5-1)21-16-17-23-22(21)24(19-12-6-2-7-13-19)20-14-8-3-9-15-20;17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-17H;1-9H,(H,17,18,19)/q+1;/p-1
InChIKeyCBWCZFDDXOFOOQ-UHFFFAOYSA-M
MW626.82 g/mol
LogP10.00
Rot. Bonds5

About diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate

diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate (PubChem CID 87901254) has the molecular formula C38H26O3S3 and a molecular weight of 626.82 g/mol. Its IUPAC name is diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate.

Molecular Properties

Compound Namediphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate
PubChem CID87901254
Molecular FormulaC38H26O3S3
Molecular Weight626.82 g/mol
Exact Mass626.10
IUPAC Namediphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.c1ccc(-c2ccsc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H17S2.C16H10O3S/c1-4-10-18(11-5-1)21-16-17-23-22(21)24(19-12-6-2-7-13-19)20-14-8-3-9-15-20;17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-17H;1-9H,(H,17,18,19)/q+1;/p-1
InChIKeyCBWCZFDDXOFOOQ-UHFFFAOYSA-M
XLogP10.00
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate
CID 161109539
2-iodonio-3,4-diphenylpyrene-1-sulfonate
CID 141093677
potassium 3-hydroxypyrene-1-sulfonate
CID 160675627
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
ethene;pyrene-1-sulfonic acid
CID 157123261
sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene
CID 174496781
chromium(6+);hexakis(octalene-1-sulfonate)
CID 157485438
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
disodium;naphthalene-1,6-disulfonate
CID 45358177

Frequently Asked Questions

What is the IUPAC name of diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate?
The IUPAC name of diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate (CID 87901254) is diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate.
What is the SMILES notation for diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate?
The canonical SMILES for diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate is O=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.c1ccc(-c2ccsc2[S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate?
The InChIKey is CBWCZFDDXOFOOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17S2.C16H10O3S/c1-4-10-18(11-5-1)21-16-17-23-22(21)24(19-12-6-2-7-13-19)20-14-8-3-9-15-20;17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-17H;1-9H,(H,17,18,19)/q+1;/p-1.
What are the key properties of diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate?
diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate has a molecular weight of 626.82 g/mol, XLogP of 10.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate is sourced from PubChem (CID 87901254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).