(5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone

C37H27NOS — CID 4128472

IUPAC(5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)c(Cc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C37H27NOS/c39-36(30-22-12-4-13-23-30)34-33(28-18-8-2-9-19-28)32(26-27-16-6-1-7-17-27)35(29-20-10-3-11-21-29)38(37(34)40)31-24-14-5-15-25-31/h1-25H,26H2
InChIKeyNDJSUDBVQLAMCD-UHFFFAOYSA-N
MW533.70 g/mol
LogP9.36
Rot. Bonds7

About (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone

(5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone (PubChem CID 4128472) has the molecular formula C37H27NOS and a molecular weight of 533.70 g/mol. Its IUPAC name is (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone.

Molecular Properties

Compound Name(5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone
PubChem CID4128472
Molecular FormulaC37H27NOS
Molecular Weight533.70 g/mol
Exact Mass533.18
IUPAC Name(5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)c(Cc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C37H27NOS/c39-36(30-22-12-4-13-23-30)34-33(28-18-8-2-9-19-28)32(26-27-16-6-1-7-17-27)35(29-20-10-3-11-21-29)38(37(34)40)31-24-14-5-15-25-31/h1-25H,26H2
InChIKeyNDJSUDBVQLAMCD-UHFFFAOYSA-N
XLogP9.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-benzoyl-4-hydroxy-1,3,6-triphenylpyridin-2-one
CID 54695653
[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone
CID 132530342
(5-benzyl-2,4-diphenylfuran-3-yl)-phenylmethanone
CID 132567633
(3,6-diamino-2-benzylphenyl)-phenylmethanone
CID 154320576
phenyl-(1,4,5-triphenylpyrazol-3-yl)methanone
CID 59163086
(1-anilino-5-benzyl-2-methyl-4-phenylpyrrol-3-yl)-phenylmethanone
CID 13147310
1-[5-benzoyl-2-benzyl-6-(3-oxo-3-phenylprop-1-enyl)-4-phenyl-3-(2-phenylethyl)phenyl]-3-phenylprop-2-en-1-one
CID 141109485
5-ethyl-4-hydroxy-1,3,6-triphenylpyridin-2-one
CID 54686582
(4-methylphenyl)-[5-(4-methylphenyl)-1,4-diphenylpyrrol-3-yl]methanone
CID 132534798
(3-benzoyl-5-benzylphenyl)-phenylmethanone
CID 13496348
ethyl 5-formyl-1,2,4-triphenylpyrrole-3-carboxylate
CID 102185335
3-benzoyl-1-(4-fluorophenyl)-2-phenylbenzo[f]indole-4,9-dione
CID 72702433

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone?
The IUPAC name of (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone (CID 4128472) is (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone.
What is the SMILES notation for (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone?
The canonical SMILES for (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone is O=C(c1ccccc1)c1c(-c2ccccc2)c(Cc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone?
The InChIKey is NDJSUDBVQLAMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27NOS/c39-36(30-22-12-4-13-23-30)34-33(28-18-8-2-9-19-28)32(26-27-16-6-1-7-17-27)35(29-20-10-3-11-21-29)38(37(34)40)31-24-14-5-15-25-31/h1-25H,26H2.
What are the key properties of (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone?
(5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone has a molecular weight of 533.70 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone is sourced from PubChem (CID 4128472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).