4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline

C38H44N2Si — CID 101499417

IUPAC4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2ccc3c(c2)-c2cc(/C=C/c4ccc(N(CC)CC)cc4)ccc2[Si]3(C)C)cc1
InChIInChI=1S/C38H44N2Si/c1-7-39(8-2)33-21-15-29(16-22-33)11-13-31-19-25-37-35(27-31)36-28-32(20-26-38(36)41(37,5)6)14-12-30-17-23-34(24-18-30)40(9-3)10-4/h11-28H,7-10H2,1-6H3/b13-11+,14-12+
InChIKeyHKNWPVVVTOVAQU-PHEQNACWSA-N
MW556.87 g/mol
LogP8.52
Rot. Bonds10

About 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline

4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline (PubChem CID 101499417) has the molecular formula C38H44N2Si and a molecular weight of 556.87 g/mol. Its IUPAC name is 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline
PubChem CID101499417
Molecular FormulaC38H44N2Si
Molecular Weight556.87 g/mol
Exact Mass556.33
IUPAC Name4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2ccc3c(c2)-c2cc(/C=C/c4ccc(N(CC)CC)cc4)ccc2[Si]3(C)C)cc1
InChIInChI=1S/C38H44N2Si/c1-7-39(8-2)33-21-15-29(16-22-33)11-13-31-19-25-37-35(27-31)36-28-32(20-26-38(36)41(37,5)6)14-12-30-17-23-34(24-18-30)40(9-3)10-4/h11-28H,7-10H2,1-6H3/b13-11+,14-12+
InChIKeyHKNWPVVVTOVAQU-PHEQNACWSA-N
XLogP8.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
4-[(E)-2-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 102038782
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-N,N-diethylaniline
CID 139552946
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-N,N-diethylaniline
CID 122629396
4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-methyl-5-phenylbenzo[b]phosphindol-5-ium-8-yl]ethenyl]-N,N-diethylaniline
CID 102301120
4-[(E)-2-[2-[[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2-pyridinyl]sulfanyl]-4-pyridinyl]ethenyl]-N,N-diethylaniline
CID 143493253
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine
CID 20761133
3-[2-[4-[4-[4-[4-[2-[3-(diethylamino)phenyl]ethenyl]phenyl]-N-[4-[4-[2-[3-(diethylamino)phenyl]ethenyl]phenyl]phenyl]anilino]phenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 59989521
4-[(E)-2-[2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-methyl-2-pyridinyl]-6-methyl-4-pyridinyl]ethenyl]-N,N-diethylaniline
CID 101368819
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline (CID 101499417) is 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C/c2ccc3c(c2)-c2cc(/C=C/c4ccc(N(CC)CC)cc4)ccc2[Si]3(C)C)cc1.
What is the InChIKey of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline?
The InChIKey is HKNWPVVVTOVAQU-PHEQNACWSA-N. The full InChI is InChI=1S/C38H44N2Si/c1-7-39(8-2)33-21-15-29(16-22-33)11-13-31-19-25-37-35(27-31)36-28-32(20-26-38(36)41(37,5)6)14-12-30-17-23-34(24-18-30)40(9-3)10-4/h11-28H,7-10H2,1-6H3/b13-11+,14-12+.
What are the key properties of 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline?
4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 556.87 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylbenzo[b][1]benzosilol-8-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 101499417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).