(4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium

C30H28NOS+ — CID 171831003

IUPAC(4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C(=O)c3ccccc3)cc2)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C30H28NOS/c1-23-9-15-27(16-10-23)33(29-19-13-26(14-20-29)31-21-5-6-22-31)28-17-11-25(12-18-28)30(32)24-7-3-2-4-8-24/h2-4,7-20H,5-6,21-22H2,1H3/q+1
InChIKeyYKEPULTZGQOFGF-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.92
Rot. Bonds6

About (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium

(4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium (PubChem CID 171831003) has the molecular formula C30H28NOS+ and a molecular weight of 450.63 g/mol. Its IUPAC name is (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium.

Molecular Properties

Compound Name(4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium
PubChem CID171831003
Molecular FormulaC30H28NOS+
Molecular Weight450.63 g/mol
Exact Mass450.19
IUPAC Name(4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C(=O)c3ccccc3)cc2)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C30H28NOS/c1-23-9-15-27(16-10-23)33(29-19-13-26(14-20-29)31-21-5-6-22-31)28-17-11-25(12-18-28)30(32)24-7-3-2-4-8-24/h2-4,7-20H,5-6,21-22H2,1H3/q+1
InChIKeyYKEPULTZGQOFGF-UHFFFAOYSA-N
XLogP6.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
(4-benzoylphenyl)-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
CID 171830981
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
4-benzoyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 7999170
N-[(S)-(4-methylphenyl)-phenylmethyl]-4-piperidin-1-ylbenzamide
CID 28635742
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
CID 174252989
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
diphenylphosphoryl-(4-pyrrolidin-1-ylphenyl)methanone
CID 152573672
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
CID 144811360
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium?
The IUPAC name of (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium (CID 171831003) is (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium.
What is the SMILES notation for (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium?
The canonical SMILES for (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C(=O)c3ccccc3)cc2)c2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium?
The InChIKey is YKEPULTZGQOFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NOS/c1-23-9-15-27(16-10-23)33(29-19-13-26(14-20-29)31-21-5-6-22-31)28-17-11-25(12-18-28)30(32)24-7-3-2-4-8-24/h2-4,7-20H,5-6,21-22H2,1H3/q+1.
What are the key properties of (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium?
(4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium has a molecular weight of 450.63 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)-(4-methylphenyl)-(4-pyrrolidin-1-ylphenyl)sulfanium is sourced from PubChem (CID 171831003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).