(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one

C57H46N8O5 — CID 141478516

IUPAC(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
SMILESCOc1ccccc1/C=C/C(C(=O)C(/C=C/c1ccccc1OC)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C57H46N8O5/c1-67-49-19-11-9-17-43(49)25-31-47(41-21-27-45(28-22-41)69-56-51-54(58-35-60-56)64(37-62-51)33-39-13-5-3-6-14-39)53(66)48(32-26-44-18-10-12-20-50(44)68-2)42-23-29-46(30-24-42)70-57-52-55(59-36-61-57)65(38-63-52)34-40-15-7-4-8-16-40/h3-32,35-38,47-48H,33-34H2,1-2H3/b31-25+,32-26+
InChIKeyHFMHZHBJVJUAEM-YESHOFFLSA-N
MW923.05 g/mol
LogP11.53
Rot. Bonds18

About (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one

(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one (PubChem CID 141478516) has the molecular formula C57H46N8O5 and a molecular weight of 923.05 g/mol. Its IUPAC name is (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one.

Molecular Properties

Compound Name(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
PubChem CID141478516
Molecular FormulaC57H46N8O5
Molecular Weight923.05 g/mol
Exact Mass922.36
IUPAC Name(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
SMILESCOc1ccccc1/C=C/C(C(=O)C(/C=C/c1ccccc1OC)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C57H46N8O5/c1-67-49-19-11-9-17-43(49)25-31-47(41-21-27-45(28-22-41)69-56-51-54(58-35-60-56)64(37-62-51)33-39-13-5-3-6-14-39)53(66)48(32-26-44-18-10-12-20-50(44)68-2)42-23-29-46(30-24-42)70-57-52-55(59-36-61-57)65(38-63-52)34-40-15-7-4-8-16-40/h3-32,35-38,47-48H,33-34H2,1-2H3/b31-25+,32-26+
InChIKeyHFMHZHBJVJUAEM-YESHOFFLSA-N
XLogP11.53
TPSA141.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.05
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one
CID 141478488
(1E,6E)-3,5-bis[4-[9-[(6-chloro-3-pyridinyl)methyl]purin-6-yl]oxyphenyl]-1,7-bis(4-methylphenyl)hepta-1,6-dien-4-one
CID 141478477
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
diethyl 2-[2-[(9-benzylpurin-6-yl)amino]-3-methoxyphenyl]propanedioate
CID 132534993
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
N-[3-[(6-methoxypurin-9-yl)methyl]phenyl]formamide
CID 15733211
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
9-benzyl-2,6-dimethoxypurine
CID 141432217
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one?
The IUPAC name of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one (CID 141478516) is (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one.
What is the SMILES notation for (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one?
The canonical SMILES for (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one is COc1ccccc1/C=C/C(C(=O)C(/C=C/c1ccccc1OC)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one?
The InChIKey is HFMHZHBJVJUAEM-YESHOFFLSA-N. The full InChI is InChI=1S/C57H46N8O5/c1-67-49-19-11-9-17-43(49)25-31-47(41-21-27-45(28-22-41)69-56-51-54(58-35-60-56)64(37-62-51)33-39-13-5-3-6-14-39)53(66)48(32-26-44-18-10-12-20-50(44)68-2)42-23-29-46(30-24-42)70-57-52-55(59-36-61-57)65(38-63-52)34-40-15-7-4-8-16-40/h3-32,35-38,47-48H,33-34H2,1-2H3/b31-25+,32-26+.
What are the key properties of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one?
(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one has a molecular weight of 923.05 g/mol, XLogP of 11.53, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one is sourced from PubChem (CID 141478516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).