N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine

C24H19NS — CID 144963579

IUPACN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine
SMILESC=C/C=C(\C=C)c1ccc(Nc2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C24H19NS/c1-3-7-17(4-2)18-10-12-19(13-11-18)25-20-14-15-22-21-8-5-6-9-23(21)26-24(22)16-20/h3-16,25H,1-2H2/b17-7+
InChIKeyNQEZHEWMHBEENZ-REZTVBANSA-N
MW353.49 g/mol
LogP7.55
Rot. Bonds5

About N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine (PubChem CID 144963579) has the molecular formula C24H19NS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine
PubChem CID144963579
Molecular FormulaC24H19NS
Molecular Weight353.49 g/mol
Exact Mass353.12
IUPAC NameN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine
SMILESC=C/C=C(\C=C)c1ccc(Nc2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C24H19NS/c1-3-7-17(4-2)18-10-12-19(13-11-18)25-20-14-15-22-21-8-5-6-9-23(21)26-24(22)16-20/h3-16,25H,1-2H2/b17-7+
InChIKeyNQEZHEWMHBEENZ-REZTVBANSA-N
XLogP7.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
N-dibenzothiophen-3-ylpyridin-4-amine
CID 137471578
N-phenanthren-2-yldibenzothiophen-3-amine
CID 166647228
4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
CID 145003943
N-dibenzothiophen-3-yl-6-iododibenzothiophen-3-amine
CID 155205215
2,4-bis[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 170567881
N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline
CID 145280393
N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 166918168
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]naphthalen-2-amine
CID 145442455
ethene;N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylaniline
CID 145067455
10-[(3E)-hexa-1,3,5-trien-3-yl]phenanthro[9,10-b]pyrazine
CID 143847567

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine (CID 144963579) is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine is C=C/C=C(\C=C)c1ccc(Nc2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine?
The InChIKey is NQEZHEWMHBEENZ-REZTVBANSA-N. The full InChI is InChI=1S/C24H19NS/c1-3-7-17(4-2)18-10-12-19(13-11-18)25-20-14-15-22-21-8-5-6-9-23(21)26-24(22)16-20/h3-16,25H,1-2H2/b17-7+.
What are the key properties of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine?
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine has a molecular weight of 353.49 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 144963579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).