3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline

C19H16N2 — CID 153333885

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline
SMILESC=C/C(=C\C=C/C)c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C19H16N2/c1-3-5-7-14(4-2)17-12-16-10-9-15-8-6-11-20-18(15)19(16)21-13-17/h3-13H,2H2,1H3/b5-3-,14-7+
InChIKeyJDTKVKPQBUCLLY-QBAARWIOSA-N
MW272.35 g/mol
LogP4.93
Rot. Bonds3

About 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline

3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline (PubChem CID 153333885) has the molecular formula C19H16N2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline
PubChem CID153333885
Molecular FormulaC19H16N2
Molecular Weight272.35 g/mol
Exact Mass272.13
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline
SMILESC=C/C(=C\C=C/C)c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C19H16N2/c1-3-5-7-14(4-2)17-12-16-10-9-15-8-6-11-20-18(15)19(16)21-13-17/h3-13H,2H2,1H3/b5-3-,14-7+
InChIKeyJDTKVKPQBUCLLY-QBAARWIOSA-N
XLogP4.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline (CID 153333885) is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline is C=C/C(=C\C=C/C)c1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline?
The InChIKey is JDTKVKPQBUCLLY-QBAARWIOSA-N. The full InChI is InChI=1S/C19H16N2/c1-3-5-7-14(4-2)17-12-16-10-9-15-8-6-11-20-18(15)19(16)21-13-17/h3-13H,2H2,1H3/b5-3-,14-7+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline?
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline has a molecular weight of 272.35 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline is sourced from PubChem (CID 153333885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).