[1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane

C35H37NO2SSi — CID 101146397

IUPAC[1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane
SMILESCCCCCCc1cc([Si](C)(c2ccccc2)c2ccccc2)n(S(=O)(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C35H37NO2SSi/c1-3-4-5-10-21-30-28-34(40(2,32-24-15-8-16-25-32)33-26-17-9-18-27-33)36(35(30)29-19-11-6-12-20-29)39(37,38)31-22-13-7-14-23-31/h6-9,11-20,22-28H,3-5,10,21H2,1-2H3
InChIKeyZVWRURUYJUBGIR-UHFFFAOYSA-N
MW563.84 g/mol
LogP6.61
Rot. Bonds11

About [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane

[1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane (PubChem CID 101146397) has the molecular formula C35H37NO2SSi and a molecular weight of 563.84 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane
PubChem CID101146397
Molecular FormulaC35H37NO2SSi
Molecular Weight563.84 g/mol
Exact Mass563.23
IUPAC Name[1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane
SMILESCCCCCCc1cc([Si](C)(c2ccccc2)c2ccccc2)n(S(=O)(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C35H37NO2SSi/c1-3-4-5-10-21-30-28-34(40(2,32-24-15-8-16-25-32)33-26-17-9-18-27-33)36(35(30)29-19-11-6-12-20-29)39(37,38)31-22-13-7-14-23-31/h6-9,11-20,22-28H,3-5,10,21H2,1-2H3
InChIKeyZVWRURUYJUBGIR-UHFFFAOYSA-N
XLogP6.61
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.84
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate
CID 4576846
2-octylazulene
CID 101406191
1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
CID 23497978
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid
CID 4576847
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
9-(benzenesulfonyl)-6-(4-methoxyphenyl)-2-pentylpyrido[2,3-b]indole
CID 66766255
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane?
The IUPAC name of [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane (CID 101146397) is [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane.
What is the SMILES notation for [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane?
The canonical SMILES for [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane is CCCCCCc1cc([Si](C)(c2ccccc2)c2ccccc2)n(S(=O)(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane?
The InChIKey is ZVWRURUYJUBGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO2SSi/c1-3-4-5-10-21-30-28-34(40(2,32-24-15-8-16-25-32)33-26-17-9-18-27-33)36(35(30)29-19-11-6-12-20-29)39(37,38)31-22-13-7-14-23-31/h6-9,11-20,22-28H,3-5,10,21H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane?
[1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane has a molecular weight of 563.84 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-4-hexyl-5-phenylpyrrol-2-yl]-methyl-diphenylsilane is sourced from PubChem (CID 101146397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).