1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene

C39H28 — CID 132511526

IUPAC1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene
SMILESC(=C/c1ccc2ccc3cccc4ccc1c2c34)\CCC/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C39H28/c1(2-4-8-26-14-16-32-20-18-28-10-6-12-30-22-24-34(26)38(32)36(28)30)3-5-9-27-15-17-33-21-19-29-11-7-13-31-23-25-35(27)39(33)37(29)31/h4-25H,1-3H2/b8-4+,9-5+
InChIKeyGNHZUKIJDFQOOA-KBXRYBNXSA-N
MW496.65 g/mol
LogP11.38
Rot. Bonds6

About 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene

1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene (PubChem CID 132511526) has the molecular formula C39H28 and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene.

Molecular Properties

Compound Name1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene
PubChem CID132511526
Molecular FormulaC39H28
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC Name1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene
SMILESC(=C/c1ccc2ccc3cccc4ccc1c2c34)\CCC/C=C/c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C39H28/c1(2-4-8-26-14-16-32-20-18-28-10-6-12-30-22-24-34(26)38(32)36(28)30)3-5-9-27-15-17-33-21-19-29-11-7-13-31-23-25-35(27)39(33)37(29)31/h4-25H,1-3H2/b8-4+,9-5+
InChIKeyGNHZUKIJDFQOOA-KBXRYBNXSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-(2-chlorophenyl)ethenyl]pyrene
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1-[(Z)-6-chlorohex-1-enyl]naphthalene
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1-[(E)-2-anthracen-9-ylethenyl]pyrene
CID 102439773
4-[(E)-but-1-enyl]pyrene
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1-(diazomethyl)pyrene
CID 161167887
3-[(E)-2-pyren-1-ylethenyl]pyridine
CID 176966606
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
1-[(E)-dec-1-enyl]naphthalene
CID 11807631
1-[(E)-tetradec-1-enyl]naphthalene
CID 101307495
triphenyl-[(E)-4-pyren-1-ylbut-3-en-2-yl]phosphanium
CID 51041264

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene?
The IUPAC name of 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene (CID 132511526) is 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene.
What is the SMILES notation for 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene?
The canonical SMILES for 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene is C(=C/c1ccc2ccc3cccc4ccc1c2c34)\CCC/C=C/c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene?
The InChIKey is GNHZUKIJDFQOOA-KBXRYBNXSA-N. The full InChI is InChI=1S/C39H28/c1(2-4-8-26-14-16-32-20-18-28-10-6-12-30-22-24-34(26)38(32)36(28)30)3-5-9-27-15-17-33-21-19-29-11-7-13-31-23-25-35(27)39(33)37(29)31/h4-25H,1-3H2/b8-4+,9-5+.
What are the key properties of 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene?
1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene has a molecular weight of 496.65 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,6E)-7-pyren-1-ylhepta-1,6-dienyl]pyrene is sourced from PubChem (CID 132511526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).