1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene

C28H28 — CID 145018452

IUPAC1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene
SMILESC#CC/C=C(\C=C/Cc1ccccc1)c1cc(C)cc(C/C=C\C=C/C=C)c1
InChIInChI=1S/C28H28/c1-4-6-8-9-11-17-26-21-24(3)22-28(23-26)27(19-7-5-2)20-14-18-25-15-12-10-13-16-25/h2,4,6,8-16,19-23H,1,7,17-18H2,3H3/b8-6-,11-9-,20-14-,27-19+
InChIKeyIJGCSPKZHBSRRL-OGZVMQROSA-N
MW364.53 g/mol
LogP7.04
Rot. Bonds9

About 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene

1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene (PubChem CID 145018452) has the molecular formula C28H28 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene.

Molecular Properties

Compound Name1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene
PubChem CID145018452
Molecular FormulaC28H28
Molecular Weight364.53 g/mol
Exact Mass364.22
IUPAC Name1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene
SMILESC#CC/C=C(\C=C/Cc1ccccc1)c1cc(C)cc(C/C=C\C=C/C=C)c1
InChIInChI=1S/C28H28/c1-4-6-8-9-11-17-26-21-24(3)22-28(23-26)27(19-7-5-2)20-14-18-25-15-12-10-13-16-25/h2,4,6,8-16,19-23H,1,7,17-18H2,3H3/b8-6-,11-9-,20-14-,27-19+
InChIKeyIJGCSPKZHBSRRL-OGZVMQROSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene?
The IUPAC name of 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene (CID 145018452) is 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene.
What is the SMILES notation for 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene?
The canonical SMILES for 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene is C#CC/C=C(\C=C/Cc1ccccc1)c1cc(C)cc(C/C=C\C=C/C=C)c1.
What is the InChIKey of 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene?
The InChIKey is IJGCSPKZHBSRRL-OGZVMQROSA-N. The full InChI is InChI=1S/C28H28/c1-4-6-8-9-11-17-26-21-24(3)22-28(23-26)27(19-7-5-2)20-14-18-25-15-12-10-13-16-25/h2,4,6,8-16,19-23H,1,7,17-18H2,3H3/b8-6-,11-9-,20-14-,27-19+.
What are the key properties of 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene?
1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene has a molecular weight of 364.53 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-5-[(2Z,4E)-1-phenylocta-2,4-dien-7-yn-4-yl]benzene is sourced from PubChem (CID 145018452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).