[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

C60H58N4O4 — CID 100960859

IUPAC[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#Cc4cccc(C#Cc5ccc(OC(=O)c6ccc(-c7ncc(CCCCCCCC)cn7)cc6)cc5)c4)cc3)cc2)nc1
InChIInChI=1S/C60H58N4O4/c1-3-5-7-9-11-13-16-49-41-61-57(62-42-49)51-28-32-53(33-29-51)59(65)67-55-36-24-45(25-37-55)20-22-47-18-15-19-48(40-47)23-21-46-26-38-56(39-27-46)68-60(66)54-34-30-52(31-35-54)58-63-43-50(44-64-58)17-14-12-10-8-6-4-2/h15,18-19,24-44H,3-14,16-17H2,1-2H3
InChIKeyAHFDXNZHQKIORY-UHFFFAOYSA-N
MW899.15 g/mol
LogP13.64
Rot. Bonds20

About [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 100960859) has the molecular formula C60H58N4O4 and a molecular weight of 899.15 g/mol. Its IUPAC name is [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID100960859
Molecular FormulaC60H58N4O4
Molecular Weight899.15 g/mol
Exact Mass898.45
IUPAC Name[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#Cc4cccc(C#Cc5ccc(OC(=O)c6ccc(-c7ncc(CCCCCCCC)cn7)cc6)cc5)c4)cc3)cc2)nc1
InChIInChI=1S/C60H58N4O4/c1-3-5-7-9-11-13-16-49-41-61-57(62-42-49)51-28-32-53(33-29-51)59(65)67-55-36-24-45(25-37-55)20-22-47-18-15-19-48(40-47)23-21-46-26-38-56(39-27-46)68-60(66)54-34-30-52(31-35-54)58-63-43-50(44-64-58)17-14-12-10-8-6-4-2/h15,18-19,24-44H,3-14,16-17H2,1-2H3
InChIKeyAHFDXNZHQKIORY-UHFFFAOYSA-N
XLogP13.64
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.15
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (CID 100960859) is [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C#Cc4cccc(C#Cc5ccc(OC(=O)c6ccc(-c7ncc(CCCCCCCC)cn7)cc6)cc5)c4)cc3)cc2)nc1.
What is the InChIKey of [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is AHFDXNZHQKIORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N4O4/c1-3-5-7-9-11-13-16-49-41-61-57(62-42-49)51-28-32-53(33-29-51)59(65)67-55-36-24-45(25-37-55)20-22-47-18-15-19-48(40-47)23-21-46-26-38-56(39-27-46)68-60(66)54-34-30-52(31-35-54)58-63-43-50(44-64-58)17-14-12-10-8-6-4-2/h15,18-19,24-44H,3-14,16-17H2,1-2H3.
What are the key properties of [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 899.15 g/mol, XLogP of 13.64, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 100960859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).