4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline

C33H29NS — CID 123939365

IUPAC4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline
SMILESC=C(c1ccc(N(CC=CC=CCC)c2ccccc2)cc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C33H29NS/c1-3-4-5-6-12-23-34(28-13-8-7-9-14-28)29-20-17-26(18-21-29)25(2)27-19-22-33-31(24-27)30-15-10-11-16-32(30)35-33/h4-22,24H,2-3,23H2,1H3
InChIKeySFQOQBZJSXZXHK-UHFFFAOYSA-N
MW471.67 g/mol
LogP9.78
Rot. Bonds8

About 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline

4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline (PubChem CID 123939365) has the molecular formula C33H29NS and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline.

Molecular Properties

Compound Name4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline
PubChem CID123939365
Molecular FormulaC33H29NS
Molecular Weight471.67 g/mol
Exact Mass471.20
IUPAC Name4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline
SMILESC=C(c1ccc(N(CC=CC=CCC)c2ccccc2)cc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C33H29NS/c1-3-4-5-6-12-23-34(28-13-8-7-9-14-28)29-20-17-26(18-21-29)25(2)27-19-22-33-31(24-27)30-15-10-11-16-32(30)35-33/h4-22,24H,2-3,23H2,1H3
InChIKeySFQOQBZJSXZXHK-UHFFFAOYSA-N
XLogP9.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline
CID 164930029
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
1-dibenzothiophen-2-yl-2-(dimethylamino)ethanone
CID 170895942
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine
CID 139484211
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
3-(dibenzothiophene-2-carbonyl)oxirane-2-carboxylic acid
CID 15717722

Frequently Asked Questions

What is the IUPAC name of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?
The IUPAC name of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline (CID 123939365) is 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline.
What is the SMILES notation for 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?
The canonical SMILES for 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline is C=C(c1ccc(N(CC=CC=CCC)c2ccccc2)cc1)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?
The InChIKey is SFQOQBZJSXZXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NS/c1-3-4-5-6-12-23-34(28-13-8-7-9-14-28)29-20-17-26(18-21-29)25(2)27-19-22-33-31(24-27)30-15-10-11-16-32(30)35-33/h4-22,24H,2-3,23H2,1H3.
What are the key properties of 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline?
4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline has a molecular weight of 471.67 g/mol, XLogP of 9.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline is sourced from PubChem (CID 123939365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).