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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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).