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

C55H42N8O3 — CID 141478488

IUPAC(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one
SMILESO=C(C(/C=C/c1ccccc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)C(/C=C/c1ccccc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C55H42N8O3/c64-51(47(31-21-39-13-5-1-6-14-39)43-23-27-45(28-24-43)65-54-49-52(56-35-58-54)62(37-60-49)33-41-17-9-3-10-18-41)48(32-22-40-15-7-2-8-16-40)44-25-29-46(30-26-44)66-55-50-53(57-36-59-55)63(38-61-50)34-42-19-11-4-12-20-42/h1-32,35-38,47-48H,33-34H2/b31-21+,32-22+
InChIKeyLFNQOWNJLVPFRS-RWRHWQIFSA-N
MW862.99 g/mol
LogP11.51
Rot. Bonds16

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

(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one (PubChem CID 141478488) has the molecular formula C55H42N8O3 and a molecular weight of 862.99 g/mol. Its IUPAC name is (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one.

Molecular Properties

Compound Name(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one
PubChem CID141478488
Molecular FormulaC55H42N8O3
Molecular Weight862.99 g/mol
Exact Mass862.34
IUPAC Name(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one
SMILESO=C(C(/C=C/c1ccccc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)C(/C=C/c1ccccc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C55H42N8O3/c64-51(47(31-21-39-13-5-1-6-14-39)43-23-27-45(28-24-43)65-54-49-52(56-35-58-54)62(37-60-49)33-41-17-9-3-10-18-41)48(32-22-40-15-7-2-8-16-40)44-25-29-46(30-26-44)66-55-50-53(57-36-59-55)63(38-61-50)34-42-19-11-4-12-20-42/h1-32,35-38,47-48H,33-34H2/b31-21+,32-22+
InChIKeyLFNQOWNJLVPFRS-RWRHWQIFSA-N
XLogP11.51
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.99
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one?
The IUPAC name of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one (CID 141478488) is (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one.
What is the SMILES notation for (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one?
The canonical SMILES for (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one is O=C(C(/C=C/c1ccccc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1)C(/C=C/c1ccccc1)c1ccc(Oc2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one?
The InChIKey is LFNQOWNJLVPFRS-RWRHWQIFSA-N. The full InChI is InChI=1S/C55H42N8O3/c64-51(47(31-21-39-13-5-1-6-14-39)43-23-27-45(28-24-43)65-54-49-52(56-35-58-54)62(37-60-49)33-41-17-9-3-10-18-41)48(32-22-40-15-7-2-8-16-40)44-25-29-46(30-26-44)66-55-50-53(57-36-59-55)63(38-61-50)34-42-19-11-4-12-20-42/h1-32,35-38,47-48H,33-34H2/b31-21+,32-22+.
What are the key properties of (1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one?
(1E,6E)-3,5-bis[4-(9-benzylpurin-6-yl)oxyphenyl]-1,7-diphenylhepta-1,6-dien-4-one has a molecular weight of 862.99 g/mol, XLogP of 11.51, 16 rotatable bonds, 0 hydrogen bond donors, and 11 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-diphenylhepta-1,6-dien-4-one is sourced from PubChem (CID 141478488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).