4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene

C26H22S — CID 144687861

IUPAC4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene
SMILESC=C/C=C\C(=C/C)c1cccc2c1sc1c(-c3ccc(C)cc3)cccc12
InChIInChI=1S/C26H22S/c1-4-6-9-19(5-2)21-10-7-12-23-24-13-8-11-22(26(24)27-25(21)23)20-16-14-18(3)15-17-20/h4-17H,1H2,2-3H3/b9-6-,19-5+
InChIKeyAKNWQWUIZJXVHP-RRUPQTTLSA-N
MW366.53 g/mol
LogP8.18
Rot. Bonds4

About 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene

4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene (PubChem CID 144687861) has the molecular formula C26H22S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene.

Molecular Properties

Compound Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene
PubChem CID144687861
Molecular FormulaC26H22S
Molecular Weight366.53 g/mol
Exact Mass366.14
IUPAC Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene
SMILESC=C/C=C\C(=C/C)c1cccc2c1sc1c(-c3ccc(C)cc3)cccc12
InChIInChI=1S/C26H22S/c1-4-6-9-19(5-2)21-10-7-12-23-24-13-8-11-22(26(24)27-25(21)23)20-16-14-18(3)15-17-20/h4-17H,1H2,2-3H3/b9-6-,19-5+
InChIKeyAKNWQWUIZJXVHP-RRUPQTTLSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-6-phenyldibenzothiophene
CID 144661693
4-(4-bromophenyl)-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]dibenzofuran
CID 121449415
6-[10-[(2E,4Z)-hepta-2,4,6-trien-3-yl]anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzothiophene
CID 166706169
(2E,4Z)-6-(6-phenyldibenzothiophen-4-yl)hepta-2,4,6-trien-3-amine
CID 90135832
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-6-hydroxyphenyl] hypofluorite
CID 143981962
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene
CID 131982212
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylaniline
CID 145370684
1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-5-(4-methylphenyl)naphthalene
CID 143516756
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
(2E,4Z)-3-(4-methylphenyl)hepta-2,4,6-trien-1-ol
CID 143644627
4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene
CID 146269845

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene?
The IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene (CID 144687861) is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene.
What is the SMILES notation for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene?
The canonical SMILES for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene is C=C/C=C\C(=C/C)c1cccc2c1sc1c(-c3ccc(C)cc3)cccc12.
What is the InChIKey of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene?
The InChIKey is AKNWQWUIZJXVHP-RRUPQTTLSA-N. The full InChI is InChI=1S/C26H22S/c1-4-6-9-19(5-2)21-10-7-12-23-24-13-8-11-22(26(24)27-25(21)23)20-16-14-18(3)15-17-20/h4-17H,1H2,2-3H3/b9-6-,19-5+.
What are the key properties of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene?
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene has a molecular weight of 366.53 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene is sourced from PubChem (CID 144687861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).