5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine

C62H82N4O6 — CID 132525748

IUPAC5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCOc3cnc(-c4ccc(OCCCCCCCOc5ccc(-c6ncc(OCCCCCCCC)cn6)cc5)cc4)nc3)cc2)cc1
InChIInChI=1S/C62H82N4O6/c1-3-5-7-9-13-19-41-67-55-33-25-51(26-34-55)52-27-35-56(36-28-52)68-42-20-17-12-18-24-46-72-60-49-65-62(66-50-60)54-31-39-58(40-32-54)70-44-22-16-11-15-21-43-69-57-37-29-53(30-38-57)61-63-47-59(48-64-61)71-45-23-14-10-8-6-4-2/h25-40,47-50H,3-24,41-46H2,1-2H3
InChIKeyUMODJOKAVROIET-UHFFFAOYSA-N
MW979.36 g/mol
LogP16.56
Rot. Bonds39

About 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine

5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine (PubChem CID 132525748) has the molecular formula C62H82N4O6 and a molecular weight of 979.36 g/mol. Its IUPAC name is 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
PubChem CID132525748
Molecular FormulaC62H82N4O6
Molecular Weight979.36 g/mol
Exact Mass978.62
IUPAC Name5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCOc3cnc(-c4ccc(OCCCCCCCOc5ccc(-c6ncc(OCCCCCCCC)cn6)cc5)cc4)nc3)cc2)cc1
InChIInChI=1S/C62H82N4O6/c1-3-5-7-9-13-19-41-67-55-33-25-51(26-34-55)52-27-35-56(36-28-52)68-42-20-17-12-18-24-46-72-60-49-65-62(66-50-60)54-31-39-58(40-32-54)70-44-22-16-11-15-21-43-69-57-37-29-53(30-38-57)61-63-47-59(48-64-61)71-45-23-14-10-8-6-4-2/h25-40,47-50H,3-24,41-46H2,1-2H3
InChIKeyUMODJOKAVROIET-UHFFFAOYSA-N
XLogP16.56
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.36
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
CID 136830873
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617

Frequently Asked Questions

What is the IUPAC name of 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine?
The IUPAC name of 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine (CID 132525748) is 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine?
The canonical SMILES for 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine is CCCCCCCCOc1ccc(-c2ccc(OCCCCCCCOc3cnc(-c4ccc(OCCCCCCCOc5ccc(-c6ncc(OCCCCCCCC)cn6)cc5)cc4)nc3)cc2)cc1.
What is the InChIKey of 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine?
The InChIKey is UMODJOKAVROIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82N4O6/c1-3-5-7-9-13-19-41-67-55-33-25-51(26-34-55)52-27-35-56(36-28-52)68-42-20-17-12-18-24-46-72-60-49-65-62(66-50-60)54-31-39-58(40-32-54)70-44-22-16-11-15-21-43-69-57-37-29-53(30-38-57)61-63-47-59(48-64-61)71-45-23-14-10-8-6-4-2/h25-40,47-50H,3-24,41-46H2,1-2H3.
What are the key properties of 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine?
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine has a molecular weight of 979.36 g/mol, XLogP of 16.56, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine is sourced from PubChem (CID 132525748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).