9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole

C28H20S — CID 144659088

IUPAC9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole
SMILESC=C/C(=C\C=C/c1ccc2c(c1)sc1ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C28H20S/c1-2-21(22-10-4-3-5-11-22)13-8-9-20-15-17-25-27(19-20)29-26-18-16-23-12-6-7-14-24(23)28(25)26/h2-19H,1H2/b9-8-,21-13+
InChIKeyNGGYUURMSXYHTE-BMSOCKMGSA-N
MW388.54 g/mol
LogP8.49
Rot. Bonds4

About 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole

9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole (PubChem CID 144659088) has the molecular formula C28H20S and a molecular weight of 388.54 g/mol. Its IUPAC name is 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole
PubChem CID144659088
Molecular FormulaC28H20S
Molecular Weight388.54 g/mol
Exact Mass388.13
IUPAC Name9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole
SMILESC=C/C(=C\C=C/c1ccc2c(c1)sc1ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C28H20S/c1-2-21(22-10-4-3-5-11-22)13-8-9-20-15-17-25-27(19-20)29-26-18-16-23-12-6-7-14-24(23)28(25)26/h2-19H,1H2/b9-8-,21-13+
InChIKeyNGGYUURMSXYHTE-BMSOCKMGSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole (CID 144659088) is 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole is C=C/C(=C\C=C/c1ccc2c(c1)sc1ccc3ccccc3c12)c1ccccc1.
What is the InChIKey of 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole?
The InChIKey is NGGYUURMSXYHTE-BMSOCKMGSA-N. The full InChI is InChI=1S/C28H20S/c1-2-21(22-10-4-3-5-11-22)13-8-9-20-15-17-25-27(19-20)29-26-18-16-23-12-6-7-14-24(23)28(25)26/h2-19H,1H2/b9-8-,21-13+.
What are the key properties of 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole?
9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole has a molecular weight of 388.54 g/mol, XLogP of 8.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 144659088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).