2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine

C28H21N — CID 89197826

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine
SMILESC=C/C=C(\C=C/C)c1cccc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C28H21N/c1-3-7-19(8-4-2)25-11-6-12-26(29-25)23-17-15-22-14-13-20-9-5-10-21-16-18-24(23)28(22)27(20)21/h3-18H,1H2,2H3/b8-4-,19-7+
InChIKeyCKJWCKMPJLQYKY-SLVDAWDFSA-N
MW371.48 g/mol
LogP7.79
Rot. Bonds4

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine (PubChem CID 89197826) has the molecular formula C28H21N and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine
PubChem CID89197826
Molecular FormulaC28H21N
Molecular Weight371.48 g/mol
Exact Mass371.17
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine
SMILESC=C/C=C(\C=C/C)c1cccc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C28H21N/c1-3-7-19(8-4-2)25-11-6-12-26(29-25)23-17-15-22-14-13-20-9-5-10-21-16-18-24(23)28(22)27(20)21/h3-18H,1H2,2H3/b8-4-,19-7+
InChIKeyCKJWCKMPJLQYKY-SLVDAWDFSA-N
XLogP7.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
1,8-di(pyren-1-yl)pyrene
CID 58915622
2-hepta-1,3,5-trien-4-yl-5-(5-methylnaphthalen-1-yl)pyridine
CID 123280438
9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 139396980
1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene
CID 144806168
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyridine
CID 143178055
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
10-[2-[6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]dibenzothiophen-4-yl]phenyl]benzo[f]quinoxaline
CID 153391129
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
(2-pyren-1-ylphenyl)boronic acid
CID 87586549

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine (CID 89197826) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine is C=C/C=C(\C=C/C)c1cccc(-c2ccc3ccc4cccc5ccc2c3c45)n1.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine?
The InChIKey is CKJWCKMPJLQYKY-SLVDAWDFSA-N. The full InChI is InChI=1S/C28H21N/c1-3-7-19(8-4-2)25-11-6-12-26(29-25)23-17-15-22-14-13-20-9-5-10-21-16-18-24(23)28(22)27(20)21/h3-18H,1H2,2H3/b8-4-,19-7+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine has a molecular weight of 371.48 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine is sourced from PubChem (CID 89197826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).