4-cyclohepta-1,3,6-trien-1-ylpyrene

C23H16 — CID 142416160

IUPAC4-cyclohepta-1,3,6-trien-1-ylpyrene
SMILESC1=CCC=CC(c2cc3cccc4ccc5cccc2c5c43)=C1
InChIInChI=1S/C23H16/c1-2-4-8-16(7-3-1)21-15-19-11-5-9-17-13-14-18-10-6-12-20(21)23(18)22(17)19/h1,3-15H,2H2
InChIKeySKYZUTBJECRNFG-UHFFFAOYSA-N
MW292.38 g/mol
LogP6.48
Rot. Bonds1

About 4-cyclohepta-1,3,6-trien-1-ylpyrene

4-cyclohepta-1,3,6-trien-1-ylpyrene (PubChem CID 142416160) has the molecular formula C23H16 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-ylpyrene.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-ylpyrene
PubChem CID142416160
Molecular FormulaC23H16
Molecular Weight292.38 g/mol
Exact Mass292.13
IUPAC Name4-cyclohepta-1,3,6-trien-1-ylpyrene
SMILESC1=CCC=CC(c2cc3cccc4ccc5cccc2c5c43)=C1
InChIInChI=1S/C23H16/c1-2-4-8-16(7-3-1)21-15-19-11-5-9-17-13-14-18-10-6-12-20(21)23(18)22(17)19/h1,3-15H,2H2
InChIKeySKYZUTBJECRNFG-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
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4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline
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19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
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7,12-di(pyren-4-yl)benzo[k]fluoranthene
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4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
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1,8-di(pyren-1-yl)pyrene
CID 58915622
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
3-cyclohepta-1,3,6-trien-1-yl-5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylpyrene?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-ylpyrene (CID 142416160) is 4-cyclohepta-1,3,6-trien-1-ylpyrene.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-ylpyrene?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-ylpyrene is C1=CCC=CC(c2cc3cccc4ccc5cccc2c5c43)=C1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-ylpyrene?
The InChIKey is SKYZUTBJECRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16/c1-2-4-8-16(7-3-1)21-15-19-11-5-9-17-13-14-18-10-6-12-20(21)23(18)22(17)19/h1,3-15H,2H2.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-ylpyrene?
4-cyclohepta-1,3,6-trien-1-ylpyrene has a molecular weight of 292.38 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-ylpyrene is sourced from PubChem (CID 142416160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).