(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene

C28H24 — CID 143445040

IUPAC(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene
SMILESC=C/C=C(/C)C=C.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C21H14.C7H10/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-4-6-7(3)5-2/h2-12H,1H3;4-6H,1-2H2,3H3/b;7-6-
InChIKeyMEBZOPZYNSQSRK-VDXOJYAPSA-N
MW360.50 g/mol
LogP8.35
Rot. Bonds2

About (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene

(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene (PubChem CID 143445040) has the molecular formula C28H24 and a molecular weight of 360.50 g/mol. Its IUPAC name is (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene.

Molecular Properties

Compound Name(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene
PubChem CID143445040
Molecular FormulaC28H24
Molecular Weight360.50 g/mol
Exact Mass360.19
IUPAC Name(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene
SMILESC=C/C=C(/C)C=C.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C21H14.C7H10/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-4-6-7(3)5-2/h2-12H,1H3;4-6H,1-2H2,3H3/b;7-6-
InChIKeyMEBZOPZYNSQSRK-VDXOJYAPSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methylperylene;3-methylperylene
CID 157412879
3,4-dimethylperylene
CID 20583839
3,4,9-trimethylperylene
CID 59598979
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
5-ethenyl-1-methylphenanthrene
CID 156783838
penta-1,3-diene;perylene
CID 173142430
3-methylperylene;4-phenylbut-2-yn-1-ol
CID 174818616
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
acetic acid;perylene
CID 175230474
ethane;3-methylperylene;4-methyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 143269201
4-methylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),2(12),3,5,7(22),8,10,13,15,17(21),18-undecaene
CID 154735160
1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene
CID 142163059

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene?
The IUPAC name of (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene (CID 143445040) is (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene.
What is the SMILES notation for (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene?
The canonical SMILES for (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene is C=C/C=C(/C)C=C.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene?
The InChIKey is MEBZOPZYNSQSRK-VDXOJYAPSA-N. The full InChI is InChI=1S/C21H14.C7H10/c1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-4-6-7(3)5-2/h2-12H,1H3;4-6H,1-2H2,3H3/b;7-6-.
What are the key properties of (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene?
(3Z)-3-methylhexa-1,3,5-triene;3-methylperylene has a molecular weight of 360.50 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-methylhexa-1,3,5-triene;3-methylperylene is sourced from PubChem (CID 143445040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).