3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate

C56H58O2 — CID 118934518

IUPAC3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2cc(CCCCCCCCCCCC)c3ccc4c(-c5ccc(C=C)cc5)cc(-c5ccc(C=C)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C56H58O2/c1-5-9-10-11-12-13-14-15-16-17-20-46-38-51(43-31-25-42(26-32-43)19-18-37-58-54(57)8-4)48-35-36-50-53(45-29-23-41(7-3)24-30-45)39-52(44-27-21-40(6-2)22-28-44)49-34-33-47(46)55(48)56(49)50/h6-8,21-36,38-39H,2-5,9-20,37H2,1H3
InChIKeyKQFGLBUEHUNVMV-UHFFFAOYSA-N
MW763.08 g/mol
LogP16.00
Rot. Bonds21

About 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate

3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate (PubChem CID 118934518) has the molecular formula C56H58O2 and a molecular weight of 763.08 g/mol. Its IUPAC name is 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate
PubChem CID118934518
Molecular FormulaC56H58O2
Molecular Weight763.08 g/mol
Exact Mass762.44
IUPAC Name3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(-c2cc(CCCCCCCCCCCC)c3ccc4c(-c5ccc(C=C)cc5)cc(-c5ccc(C=C)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C56H58O2/c1-5-9-10-11-12-13-14-15-16-17-20-46-38-51(43-31-25-42(26-32-43)19-18-37-58-54(57)8-4)48-35-36-50-53(45-29-23-41(7-3)24-30-45)39-52(44-27-21-40(6-2)22-28-44)49-34-33-47(46)55(48)56(49)50/h6-8,21-36,38-39H,2-5,9-20,37H2,1H3
InChIKeyKQFGLBUEHUNVMV-UHFFFAOYSA-N
XLogP16.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.08
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate
CID 118934519
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
styrene;tridecyl prop-2-enoate
CID 70120047
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
1-ethenyl-4-hexylbenzene
CID 21225742
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
2-[3-(hydroxymethyl)-7-(4-pentylphenyl)naphthalen-2-yl]ethyl prop-2-enoate
CID 134193101

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate (CID 118934518) is 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc(-c2cc(CCCCCCCCCCCC)c3ccc4c(-c5ccc(C=C)cc5)cc(-c5ccc(C=C)cc5)c5ccc2c3c45)cc1.
What is the InChIKey of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate?
The InChIKey is KQFGLBUEHUNVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58O2/c1-5-9-10-11-12-13-14-15-16-17-20-46-38-51(43-31-25-42(26-32-43)19-18-37-58-54(57)8-4)48-35-36-50-53(45-29-23-41(7-3)24-30-45)39-52(44-27-21-40(6-2)22-28-44)49-34-33-47(46)55(48)56(49)50/h6-8,21-36,38-39H,2-5,9-20,37H2,1H3.
What are the key properties of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate?
3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate has a molecular weight of 763.08 g/mol, XLogP of 16.00, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl prop-2-enoate is sourced from PubChem (CID 118934518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).