1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene

C26H21NO2S — CID 172821851

IUPAC1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(SC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H21NO2S/c28-27(29)24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)30-25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19,25-26H
InChIKeyUIHDBTDHGRKXEJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP7.21
Rot. Bonds7

About 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene

1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene (PubChem CID 172821851) has the molecular formula C26H21NO2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
PubChem CID172821851
Molecular FormulaC26H21NO2S
Molecular Weight411.53 g/mol
Exact Mass411.13
IUPAC Name1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(SC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H21NO2S/c28-27(29)24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)30-25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19,25-26H
InChIKeyUIHDBTDHGRKXEJ-UHFFFAOYSA-N
XLogP7.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene
CID 141377983
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4-nitrophenyl)-phenylmethanamine
CID 19975165
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
azane;nitrobenzene
CID 23197461
calcium nitrobenzene
CID 67916702
benzene;iron;nitrobenzene
CID 174446919
arsane;nitrobenzene
CID 174282180
azanium nitrobenzene
CID 22989049
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346

Frequently Asked Questions

What is the IUPAC name of 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene (CID 172821851) is 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(C(SC(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene?
The InChIKey is UIHDBTDHGRKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2S/c28-27(29)24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)30-25(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19,25-26H.
What are the key properties of 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene?
1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene has a molecular weight of 411.53 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzhydrylsulfanyl(phenyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 172821851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).