3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene

C30H26 — CID 143743055

IUPAC3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene
SMILESC=C/C=C(C=C)/C=C/c1ccc2ccc3ccc(/C=C/C4=CCCC=C4)cc3c2c1
InChIInChI=1S/C30H26/c1-3-8-23(4-2)11-13-25-15-17-27-19-20-28-18-16-26(22-30(28)29(27)21-25)14-12-24-9-6-5-7-10-24/h3-4,6,8-22H,1-2,5,7H2/b13-11+,14-12+,23-8+
InChIKeyZHYCHZGWZKULAJ-OLFALBSNSA-N
MW386.54 g/mol
LogP8.59
Rot. Bonds6

About 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene

3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene (PubChem CID 143743055) has the molecular formula C30H26 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene.

Molecular Properties

Compound Name3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene
PubChem CID143743055
Molecular FormulaC30H26
Molecular Weight386.54 g/mol
Exact Mass386.20
IUPAC Name3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene
SMILESC=C/C=C(C=C)/C=C/c1ccc2ccc3ccc(/C=C/C4=CCCC=C4)cc3c2c1
InChIInChI=1S/C30H26/c1-3-8-23(4-2)11-13-25-15-17-27-19-20-28-18-16-26(22-30(28)29(27)21-25)14-12-24-9-6-5-7-10-24/h3-4,6,8-22H,1-2,5,7H2/b13-11+,14-12+,23-8+
InChIKeyZHYCHZGWZKULAJ-OLFALBSNSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene?
The IUPAC name of 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene (CID 143743055) is 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene.
What is the SMILES notation for 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene?
The canonical SMILES for 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene is C=C/C=C(C=C)/C=C/c1ccc2ccc3ccc(/C=C/C4=CCCC=C4)cc3c2c1.
What is the InChIKey of 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene?
The InChIKey is ZHYCHZGWZKULAJ-OLFALBSNSA-N. The full InChI is InChI=1S/C30H26/c1-3-8-23(4-2)11-13-25-15-17-27-19-20-28-18-16-26(22-30(28)29(27)21-25)14-12-24-9-6-5-7-10-24/h3-4,6,8-22H,1-2,5,7H2/b13-11+,14-12+,23-8+.
What are the key properties of 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene?
3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene has a molecular weight of 386.54 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-6-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]phenanthrene is sourced from PubChem (CID 143743055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).