[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate

C69H83N3O6 — CID 101445710

IUPAC[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4cccc(-c5ccc(-c6ccc(OC(=O)c7ccc(OCCCCCCCCCCCCCC)cc7)cc6)cn5)n4)nc3)cc2)cc1
InChIInChI=1S/C69H83N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-50-75-60-40-34-56(35-41-60)68(73)77-62-44-30-54(31-45-62)58-38-48-64(70-52-58)66-28-27-29-67(72-66)65-49-39-59(53-71-65)55-32-46-63(47-33-55)78-69(74)57-36-42-61(43-37-57)76-51-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-49,52-53H,3-26,50-51H2,1-2H3
InChIKeySTPWCEJWSRFUHV-UHFFFAOYSA-N
MW1050.44 g/mol
LogP19.14
Rot. Bonds36

About [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate

[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate (PubChem CID 101445710) has the molecular formula C69H83N3O6 and a molecular weight of 1050.44 g/mol. Its IUPAC name is [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
PubChem CID101445710
Molecular FormulaC69H83N3O6
Molecular Weight1050.44 g/mol
Exact Mass1049.63
IUPAC Name[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4cccc(-c5ccc(-c6ccc(OC(=O)c7ccc(OCCCCCCCCCCCCCC)cc7)cc6)cn5)n4)nc3)cc2)cc1
InChIInChI=1S/C69H83N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-50-75-60-40-34-56(35-41-60)68(73)77-62-44-30-54(31-45-62)58-38-48-64(70-52-58)66-28-27-29-67(72-66)65-49-39-59(53-71-65)55-32-46-63(47-33-55)78-69(74)57-36-42-61(43-37-57)76-51-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-49,52-53H,3-26,50-51H2,1-2H3
InChIKeySTPWCEJWSRFUHV-UHFFFAOYSA-N
XLogP19.14
TPSA109.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.44
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
CID 100960851
chloroplatinum(1+);[4-[6-[3-[5-[4-(4-octoxybenzoyl)oxyphenyl]-2-pyridinyl]benzene-2-id-1-yl]-3-pyridinyl]phenyl] 4-octoxybenzoate
CID 59621402
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate (CID 101445710) is [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4cccc(-c5ccc(-c6ccc(OC(=O)c7ccc(OCCCCCCCCCCCCCC)cc7)cc6)cn5)n4)nc3)cc2)cc1.
What is the InChIKey of [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate?
The InChIKey is STPWCEJWSRFUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H83N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-50-75-60-40-34-56(35-41-60)68(73)77-62-44-30-54(31-45-62)58-38-48-64(70-52-58)66-28-27-29-67(72-66)65-49-39-59(53-71-65)55-32-46-63(47-33-55)78-69(74)57-36-42-61(43-37-57)76-51-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-49,52-53H,3-26,50-51H2,1-2H3.
What are the key properties of [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate?
[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate has a molecular weight of 1050.44 g/mol, XLogP of 19.14, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 101445710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).