1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene

C30H24 — CID 144806168

IUPAC1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene
SMILESC=C/C(=C\C=C/C)c1cc(C)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C30H24/c1-4-6-8-21(5-2)25-17-20(3)18-26(19-25)27-15-13-24-12-11-22-9-7-10-23-14-16-28(27)30(24)29(22)23/h4-19H,2H2,1,3H3/b6-4-,21-8+
InChIKeyUALXTYKDCWCTFZ-ZZPNDSOSSA-N
MW384.52 g/mol
LogP8.70
Rot. Bonds4

About 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene

1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene (PubChem CID 144806168) has the molecular formula C30H24 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene.

Molecular Properties

Compound Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene
PubChem CID144806168
Molecular FormulaC30H24
Molecular Weight384.52 g/mol
Exact Mass384.19
IUPAC Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene
SMILESC=C/C(=C\C=C/C)c1cc(C)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C30H24/c1-4-6-8-21(5-2)25-17-20(3)18-26(19-25)27-15-13-24-12-11-22-9-7-10-23-14-16-28(27)30(24)29(22)23/h4-19H,2H2,1,3H3/b6-4-,21-8+
InChIKeyUALXTYKDCWCTFZ-ZZPNDSOSSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine
CID 144969354
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene
CID 144631897
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167266008
1-(3,5-dimethylphenyl)perylene
CID 20517158
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,10-phenanthroline
CID 153333885
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
9-prop-2-enyl-3,6-di(pyren-1-yl)carbazole
CID 132916036
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
1-[4-[3,5-bis(10-phenylanthracen-9-yl)phenyl]phenyl]-6-phenylpyrene;1-[3-[3-methyl-5-(10-phenylanthracen-9-yl)phenyl]-5-(10-phenylanthracen-9-yl)phenyl]pyrene;1-[3-[3-(10-phenylanthracen-9-yl)-5-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]pyrene;1-[3-(10-phenylanthracen-9-yl)-5-[3-phenyl-5-(10-phenylanthracen-9-yl)phenyl]phenyl]pyrene
CID 159079152
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine
CID 89197826

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene?
The IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene (CID 144806168) is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene.
What is the SMILES notation for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene?
The canonical SMILES for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene is C=C/C(=C\C=C/C)c1cc(C)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene?
The InChIKey is UALXTYKDCWCTFZ-ZZPNDSOSSA-N. The full InChI is InChI=1S/C30H24/c1-4-6-8-21(5-2)25-17-20(3)18-26(19-25)27-15-13-24-12-11-22-9-7-10-23-14-16-28(27)30(24)29(22)23/h4-19H,2H2,1,3H3/b6-4-,21-8+.
What are the key properties of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene?
1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene has a molecular weight of 384.52 g/mol, XLogP of 8.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene is sourced from PubChem (CID 144806168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).