(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

C55H42Cl2N10O3 — CID 141478477

IUPAC(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
SMILESCc1ccc(/C=C/C(C(=O)C(/C=C/c2ccc(C)cc2)c2ccc(Oc3ncnc4c3ncn4Cc3ccc(Cl)nc3)cc2)c2ccc(Oc3ncnc4c3ncn4Cc3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C55H42Cl2N10O3/c1-35-3-7-37(8-4-35)11-23-45(41-15-19-43(20-16-41)69-54-49-52(60-31-62-54)66(33-64-49)29-39-13-25-47(56)58-27-39)51(68)46(24-12-38-9-5-36(2)6-10-38)42-17-21-44(22-18-42)70-55-50-53(61-32-63-55)67(34-65-50)30-40-14-26-48(57)59-28-40/h3-28,31-34,45-46H,29-30H2,1-2H3/b23-11+,24-12+
InChIKeyZNJAOEIGCGXQFI-ASIDMNOUSA-N
MW961.91 g/mol
LogP12.22
Rot. Bonds16

About (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

(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 (PubChem CID 141478477) has the molecular formula C55H42Cl2N10O3 and a molecular weight of 961.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141478477
Molecular FormulaC55H42Cl2N10O3
Molecular Weight961.91 g/mol
Exact Mass960.28
IUPAC Name(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
SMILESCc1ccc(/C=C/C(C(=O)C(/C=C/c2ccc(C)cc2)c2ccc(Oc3ncnc4c3ncn4Cc3ccc(Cl)nc3)cc2)c2ccc(Oc3ncnc4c3ncn4Cc3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C55H42Cl2N10O3/c1-35-3-7-37(8-4-35)11-23-45(41-15-19-43(20-16-41)69-54-49-52(60-31-62-54)66(33-64-49)29-39-13-25-47(56)58-27-39)51(68)46(24-12-38-9-5-36(2)6-10-38)42-17-21-44(22-18-42)70-55-50-53(61-32-63-55)67(34-65-50)30-40-14-26-48(57)59-28-40/h3-28,31-34,45-46H,29-30H2,1-2H3/b23-11+,24-12+
InChIKeyZNJAOEIGCGXQFI-ASIDMNOUSA-N
XLogP12.22
TPSA148.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.91
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C/C(C(=O)C(/C=C/c2ccc(C)cc2)c2ccc(Oc3ncnc4c3ncn4Cc3ccc(Cl)nc3)cc2)c2ccc(Oc3ncnc4c3ncn4Cc3ccc(Cl)nc3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is ZNJAOEIGCGXQFI-ASIDMNOUSA-N. The full InChI is InChI=1S/C55H42Cl2N10O3/c1-35-3-7-37(8-4-35)11-23-45(41-15-19-43(20-16-41)69-54-49-52(60-31-62-54)66(33-64-49)29-39-13-25-47(56)58-27-39)51(68)46(24-12-38-9-5-36(2)6-10-38)42-17-21-44(22-18-42)70-55-50-53(61-32-63-55)67(34-65-50)30-40-14-26-48(57)59-28-40/h3-28,31-34,45-46H,29-30H2,1-2H3/b23-11+,24-12+.
What are the key properties of (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?
(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 has a molecular weight of 961.91 g/mol, XLogP of 12.22, 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-[(6-chloro-3-pyridinyl)methyl]purin-6-yl]oxyphenyl]-1,7-bis(4-methylphenyl)hepta-1,6-dien-4-one is sourced from PubChem (CID 141478477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).