benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine

C27H26Cl2N2OS — CID 174447555

IUPACbenzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine
SMILESCc1cc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.O=Cc1ccccc1
InChIInChI=1S/C20H20Cl2N2S.C7H6O/c1-13(2)19-8-14(3)24(12-15-4-6-23-7-5-15)20(19)25-18-10-16(21)9-17(22)11-18;8-6-7-4-2-1-3-5-7/h4-11,13H,12H2,1-3H3;1-6H
InChIKeyPEACFUPJDXTCRP-UHFFFAOYSA-N
MW497.49 g/mol
LogP8.32
Rot. Bonds6

About benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine

benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine (PubChem CID 174447555) has the molecular formula C27H26Cl2N2OS and a molecular weight of 497.49 g/mol. Its IUPAC name is benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namebenzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine
PubChem CID174447555
Molecular FormulaC27H26Cl2N2OS
Molecular Weight497.49 g/mol
Exact Mass496.11
IUPAC Namebenzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine
SMILESCc1cc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.O=Cc1ccccc1
InChIInChI=1S/C20H20Cl2N2S.C7H6O/c1-13(2)19-8-14(3)24(12-15-4-6-23-7-5-15)20(19)25-18-10-16(21)9-17(22)11-18;8-6-7-4-2-1-3-5-7/h4-11,13H,12H2,1-3H3;1-6H
InChIKeyPEACFUPJDXTCRP-UHFFFAOYSA-N
XLogP8.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol
CID 174460121
1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
CID 139800147
5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
CID 141046277
[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-(4-phenylphenyl)methoxy]carbonylcarbamic acid
CID 57372056
6-(3,5-dichlorophenyl)sulfanyl-5-ethyl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 5279997
4-[[5-(3-chlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130214
N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine
CID 142105549
5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-3-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazol-2-one
CID 10296590
3-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(3-pyridin-4-ylpropyl)imidazol-2-yl]propan-1-ol
CID 22130022
2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-methoxycarbonylamino]ethyl-phenoxyphosphinic acid
CID 87766633
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-(pyridin-4-ylmethoxymethyl)imidazol-2-one
CID 514427
N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate
CID 22718478

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine?
The IUPAC name of benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine (CID 174447555) is benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine.
What is the SMILES notation for benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine?
The canonical SMILES for benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine is Cc1cc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine?
The InChIKey is PEACFUPJDXTCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2S.C7H6O/c1-13(2)19-8-14(3)24(12-15-4-6-23-7-5-15)20(19)25-18-10-16(21)9-17(22)11-18;8-6-7-4-2-1-3-5-7/h4-11,13H,12H2,1-3H3;1-6H.
What are the key properties of benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine?
benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine has a molecular weight of 497.49 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;4-[[2-(3,5-dichlorophenyl)sulfanyl-5-methyl-3-propan-2-ylpyrrol-1-yl]methyl]pyridine is sourced from PubChem (CID 174447555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).