(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine

C26H21NS — CID 139484211

IUPAC(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine
SMILESC=C/C(N)=C\C(=C/C(=C)c1ccccc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C26H21NS/c1-3-22(27)16-21(15-18(2)19-9-5-4-6-10-19)20-13-14-26-24(17-20)23-11-7-8-12-25(23)28-26/h3-17H,1-2,27H2/b21-15+,22-16+
InChIKeyKUTGWYBRUSKAGQ-YHARCJFQSA-N
MW379.53 g/mol
LogP7.18
Rot. Bonds5

About (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine

(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine (PubChem CID 139484211) has the molecular formula C26H21NS and a molecular weight of 379.53 g/mol. Its IUPAC name is (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine
PubChem CID139484211
Molecular FormulaC26H21NS
Molecular Weight379.53 g/mol
Exact Mass379.14
IUPAC Name(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine
SMILESC=C/C(N)=C\C(=C/C(=C)c1ccccc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C26H21NS/c1-3-22(27)16-21(15-18(2)19-9-5-4-6-10-19)20-13-14-26-24(17-20)23-11-7-8-12-25(23)28-26/h3-17H,1-2,27H2/b21-15+,22-16+
InChIKeyKUTGWYBRUSKAGQ-YHARCJFQSA-N
XLogP7.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 57.18
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 (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine?
The IUPAC name of (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine (CID 139484211) is (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine.
What is the SMILES notation for (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine?
The canonical SMILES for (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine is C=C/C(N)=C\C(=C/C(=C)c1ccccc1)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine?
The InChIKey is KUTGWYBRUSKAGQ-YHARCJFQSA-N. The full InChI is InChI=1S/C26H21NS/c1-3-22(27)16-21(15-18(2)19-9-5-4-6-10-19)20-13-14-26-24(17-20)23-11-7-8-12-25(23)28-26/h3-17H,1-2,27H2/b21-15+,22-16+.
What are the key properties of (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine?
(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine has a molecular weight of 379.53 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine is sourced from PubChem (CID 139484211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).