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

C57H60O2 — CID 118934519

IUPAC3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=Cc1ccc(-c2cc(-c3ccc(C=C)cc3)c3ccc4c(-c5ccc(CCCOC(=O)C(=C)C)cc5)cc(CCCCCCCCCCCC)c5ccc2c3c54)cc1
InChIInChI=1S/C57H60O2/c1-6-9-10-11-12-13-14-15-16-17-20-47-38-52(44-31-25-43(26-32-44)19-18-37-59-57(58)40(4)5)49-35-36-51-54(46-29-23-42(8-3)24-30-46)39-53(45-27-21-41(7-2)22-28-45)50-34-33-48(47)55(49)56(50)51/h7-8,21-36,38-39H,2-4,6,9-20,37H2,1,5H3
InChIKeyBGJZDFLBDIUILN-UHFFFAOYSA-N
MW777.10 g/mol
LogP16.39
Rot. Bonds21

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

3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 118934519) has the molecular formula C57H60O2 and a molecular weight of 777.10 g/mol. Its IUPAC name is 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID118934519
Molecular FormulaC57H60O2
Molecular Weight777.10 g/mol
Exact Mass776.46
IUPAC Name3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=Cc1ccc(-c2cc(-c3ccc(C=C)cc3)c3ccc4c(-c5ccc(CCCOC(=O)C(=C)C)cc5)cc(CCCCCCCCCCCC)c5ccc2c3c54)cc1
InChIInChI=1S/C57H60O2/c1-6-9-10-11-12-13-14-15-16-17-20-47-38-52(44-31-25-43(26-32-44)19-18-37-59-57(58)40(4)5)49-35-36-51-54(46-29-23-42(8-3)24-30-46)39-53(45-27-21-41(7-2)22-28-45)50-34-33-48(47)55(49)56(50)51/h7-8,21-36,38-39H,2-4,6,9-20,37H2,1,5H3
InChIKeyBGJZDFLBDIUILN-UHFFFAOYSA-N
XLogP16.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 516.39
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 prop-2-enoate
CID 118934518
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
3-[5-[2-ethyl-4-(4-nonylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735536
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 146589262
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167602681
butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate
CID 67896874
3-[5-[4-[4-(4-butylphenyl)-3-ethylphenyl]-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-ethylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-propylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 162198121
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 139377890
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate (CID 118934519) is 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate is C=Cc1ccc(-c2cc(-c3ccc(C=C)cc3)c3ccc4c(-c5ccc(CCCOC(=O)C(=C)C)cc5)cc(CCCCCCCCCCCC)c5ccc2c3c54)cc1.
What is the InChIKey of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is BGJZDFLBDIUILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60O2/c1-6-9-10-11-12-13-14-15-16-17-20-47-38-52(44-31-25-43(26-32-44)19-18-37-59-57(58)40(4)5)49-35-36-51-54(46-29-23-42(8-3)24-30-46)39-53(45-27-21-41(7-2)22-28-45)50-34-33-48(47)55(49)56(50)51/h7-8,21-36,38-39H,2-4,6,9-20,37H2,1,5H3.
What are the key properties of 3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate?
3-[4-[3-dodecyl-6,8-bis(4-ethenylphenyl)pyren-1-yl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 777.10 g/mol, XLogP of 16.39, 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 2-methylprop-2-enoate is sourced from PubChem (CID 118934519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).