(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium

C56H70S2+2 — CID 160706319

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCCCCCCCCCc1ccccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H47S.C22H23S/c1-5-6-7-8-9-10-11-12-13-15-20-29-21-18-19-24-33(29)35(31-22-16-14-17-23-31)32-27-25-30(26-28-32)34(2,3)4;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h14,16-19,21-28H,5-13,15,20H2,1-4H3;4-17H,1-3H3/q2*+1
InChIKeyRRGVXYMUQZDAMK-UHFFFAOYSA-N
MW807.31 g/mol
LogP16.62
Rot. Bonds17

About (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium

(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium (PubChem CID 160706319) has the molecular formula C56H70S2+2 and a molecular weight of 807.31 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium
PubChem CID160706319
Molecular FormulaC56H70S2+2
Molecular Weight807.31 g/mol
Exact Mass806.49
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCCCCCCCCCc1ccccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H47S.C22H23S/c1-5-6-7-8-9-10-11-12-13-15-20-29-21-18-19-24-33(29)35(31-22-16-14-17-23-31)32-27-25-30(26-28-32)34(2,3)4;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h14,16-19,21-28H,5-13,15,20H2,1-4H3;4-17H,1-3H3/q2*+1
InChIKeyRRGVXYMUQZDAMK-UHFFFAOYSA-N
XLogP16.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.31
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium 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

bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
diphenyl-(2,4,6-trimethylphenyl)sulfanium;(4-hexylphenyl)-diphenylsulfanium;(2-methylphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);(4-octylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 159034769
tert-butylbenzene;hexane
CID 175254424
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
bis(4-tert-butylphenyl)-methylsulfanium;bis(4-methylphenyl)-phenylsulfanium;diphenyl-(4-propan-2-ylphenyl)sulfanium;(4-hexylphenyl)-diphenylsulfanium;(2-methylphenyl)-diphenylsulfanium;(4-octylphenyl)-diphenylsulfanium
CID 159573279
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
2-dodecylbenzenesulfonate;(2-methoxyphenyl)-diphenylsulfanium
CID 22257430

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium (CID 160706319) is (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCCCCCCCCCc1ccccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium?
The InChIKey is RRGVXYMUQZDAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47S.C22H23S/c1-5-6-7-8-9-10-11-12-13-15-20-29-21-18-19-24-33(29)35(31-22-16-14-17-23-31)32-27-25-30(26-28-32)34(2,3)4;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h14,16-19,21-28H,5-13,15,20H2,1-4H3;4-17H,1-3H3/q2*+1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium?
(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium has a molecular weight of 807.31 g/mol, XLogP of 16.62, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-(2-dodecylphenyl)-phenylsulfanium is sourced from PubChem (CID 160706319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).