1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene

C44H42S — CID 54444176

IUPAC1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene
SMILESCCCc1ccc(C(SC(c2ccccc2)(c2ccccc2)c2ccc(CCC)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H42S/c1-3-17-35-27-31-41(32-28-35)43(37-19-9-5-10-20-37,38-21-11-6-12-22-38)45-44(39-23-13-7-14-24-39,40-25-15-8-16-26-40)42-33-29-36(18-4-2)30-34-42/h5-16,19-34H,3-4,17-18H2,1-2H3
InChIKeyWQHRTTJQXDGJDO-UHFFFAOYSA-N
MW602.89 g/mol
LogP11.61
Rot. Bonds12

About 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene

1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene (PubChem CID 54444176) has the molecular formula C44H42S and a molecular weight of 602.89 g/mol. Its IUPAC name is 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene
PubChem CID54444176
Molecular FormulaC44H42S
Molecular Weight602.89 g/mol
Exact Mass602.30
IUPAC Name1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene
SMILESCCCc1ccc(C(SC(c2ccccc2)(c2ccccc2)c2ccc(CCC)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H42S/c1-3-17-35-27-31-41(32-28-35)43(37-19-9-5-10-20-37,38-21-11-6-12-22-38)45-44(39-23-13-7-14-24-39,40-25-15-8-16-26-40)42-33-29-36(18-4-2)30-34-42/h5-16,19-34H,3-4,17-18H2,1-2H3
InChIKeyWQHRTTJQXDGJDO-UHFFFAOYSA-N
XLogP11.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.89
LogP ≤ 511.61
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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Related Compounds

[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite
CID 22894487
1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene
CID 87731080
propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
1-propyl-4-(trityloxymethyl)benzene
CID 129275643
potassium;hydride;propylbenzene
CID 174749122
magnesium;1-phenyl-4-propylbenzene;bromide
CID 172966719
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
2-amino-2-phenyl-1-(4-propylphenyl)propan-1-one
CID 116563828
carbanide;ethane;lanthanum;propane;propylbenzene
CID 161064679
ethane;ethylbenzene;propylbenzene
CID 144852867

Frequently Asked Questions

What is the IUPAC name of 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene?
The IUPAC name of 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene (CID 54444176) is 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene.
What is the SMILES notation for 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene?
The canonical SMILES for 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene is CCCc1ccc(C(SC(c2ccccc2)(c2ccccc2)c2ccc(CCC)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene?
The InChIKey is WQHRTTJQXDGJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42S/c1-3-17-35-27-31-41(32-28-35)43(37-19-9-5-10-20-37,38-21-11-6-12-22-38)45-44(39-23-13-7-14-24-39,40-25-15-8-16-26-40)42-33-29-36(18-4-2)30-34-42/h5-16,19-34H,3-4,17-18H2,1-2H3.
What are the key properties of 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene?
1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene has a molecular weight of 602.89 g/mol, XLogP of 11.61, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene is sourced from PubChem (CID 54444176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).