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

C51H38N8O5 — CID 141478474

IUPAC(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one
SMILESO=C(C(/C=C/c1ccco1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)C(/C=C/c1ccco1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C51H38N8O5/c60-47(43(25-23-39-13-7-27-61-39)37-15-19-41(20-16-37)63-50-45-48(52-31-54-50)58(33-56-45)29-35-9-3-1-4-10-35)44(26-24-40-14-8-28-62-40)38-17-21-42(22-18-38)64-51-46-49(53-32-55-51)59(34-57-46)30-36-11-5-2-6-12-36/h1-28,31-34,43-44H,29-30H2/b25-23+,26-24+
InChIKeyOWSDIUMZDWJIKR-OGGGYYITSA-N
MW842.92 g/mol
LogP10.70
Rot. Bonds16

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

(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one (PubChem CID 141478474) has the molecular formula C51H38N8O5 and a molecular weight of 842.92 g/mol. Its IUPAC name is (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one.

Molecular Properties

Compound Name(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one
PubChem CID141478474
Molecular FormulaC51H38N8O5
Molecular Weight842.92 g/mol
Exact Mass842.30
IUPAC Name(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one
SMILESO=C(C(/C=C/c1ccco1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)C(/C=C/c1ccco1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C51H38N8O5/c60-47(43(25-23-39-13-7-27-61-39)37-15-19-41(20-16-37)63-50-45-48(52-31-54-50)58(33-56-45)29-35-9-3-1-4-10-35)44(26-24-40-14-8-28-62-40)38-17-21-42(22-18-38)64-51-46-49(53-32-55-51)59(34-57-46)30-36-11-5-2-6-12-36/h1-28,31-34,43-44H,29-30H2/b25-23+,26-24+
InChIKeyOWSDIUMZDWJIKR-OGGGYYITSA-N
XLogP10.70
TPSA149.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.92
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Launch Full Analysis

Related Compounds

N-(furan-2-ylmethyl)-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
CID 46903474
[(2R,3S,4R,5R)-4-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90247881
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90247885
[(2R,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90248043
[(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90248045
[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate
CID 90251458
[(2R,3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 90251473
[(2R,3R,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-5-fluoro-3,4-dimethyloxolan-3-yl] benzoate
CID 90251516
[(2R,3R,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-fluoro-5-(iodomethyl)-3,4-dimethyloxolan-3-yl] benzoate
CID 90251532
N-benzoyl-N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-yl]benzamide
CID 90323865
[(3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-ethynyl-5-fluoro-4-methyloxolan-3-yl] benzoate
CID 118594323
[(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
CID 118594329

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one?
The IUPAC name of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one (CID 141478474) is (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)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(furan-2-yl)hepta-1,6-dien-4-one?
The canonical SMILES for (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one is O=C(C(/C=C/c1ccco1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)C(/C=C/c1ccco1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one?
The InChIKey is OWSDIUMZDWJIKR-OGGGYYITSA-N. The full InChI is InChI=1S/C51H38N8O5/c60-47(43(25-23-39-13-7-27-61-39)37-15-19-41(20-16-37)63-50-45-48(52-31-54-50)58(33-56-45)29-35-9-3-1-4-10-35)44(26-24-40-14-8-28-62-40)38-17-21-42(22-18-38)64-51-46-49(53-32-55-51)59(34-57-46)30-36-11-5-2-6-12-36/h1-28,31-34,43-44H,29-30H2/b25-23+,26-24+.
What are the key properties of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one?
(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-bis(furan-2-yl)hepta-1,6-dien-4-one has a molecular weight of 842.92 g/mol, XLogP of 10.70, 16 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(furan-2-yl)hepta-1,6-dien-4-one is sourced from PubChem (CID 141478474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).