didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate

C102H144O15 — CID 101271590

IUPACdidecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c2ccc(Oc3cc(Oc4ccc5c(C(=O)OCCCCCCCCCC)cc(C(=O)OCCCCCCCCCC)c-5cc4)cc(Oc4ccc5c(C(=O)OCCCCCCCCCC)cc(C(=O)OCCCCCCCCCC)c-5cc4)c3)ccc1-2
InChIInChI=1S/C102H144O15/c1-7-13-19-25-31-37-43-49-67-109-97(103)91-76-92(98(104)110-68-50-44-38-32-26-20-14-8-2)86-62-56-79(55-61-85(86)91)115-82-73-83(116-80-57-63-87-88(64-58-80)94(100(106)112-70-52-46-40-34-28-22-16-10-4)77-93(87)99(105)111-69-51-45-39-33-27-21-15-9-3)75-84(74-82)117-81-59-65-89-90(66-60-81)96(102(108)114-72-54-48-42-36-30-24-18-12-6)78-95(89)101(107)113-71-53-47-41-35-29-23-17-11-5/h55-66,73-78H,7-54,67-72H2,1-6H3
InChIKeyFUPIXRLBTFNVHC-UHFFFAOYSA-N
MW1610.26 g/mol
LogP30.16
Rot. Bonds66

About didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate

didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate (PubChem CID 101271590) has the molecular formula C102H144O15 and a molecular weight of 1610.26 g/mol. Its IUPAC name is didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namedidecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate
PubChem CID101271590
Molecular FormulaC102H144O15
Molecular Weight1610.26 g/mol
Exact Mass1609.05
IUPAC Namedidecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c2ccc(Oc3cc(Oc4ccc5c(C(=O)OCCCCCCCCCC)cc(C(=O)OCCCCCCCCCC)c-5cc4)cc(Oc4ccc5c(C(=O)OCCCCCCCCCC)cc(C(=O)OCCCCCCCCCC)c-5cc4)c3)ccc1-2
InChIInChI=1S/C102H144O15/c1-7-13-19-25-31-37-43-49-67-109-97(103)91-76-92(98(104)110-68-50-44-38-32-26-20-14-8-2)86-62-56-79(55-61-85(86)91)115-82-73-83(116-80-57-63-87-88(64-58-80)94(100(106)112-70-52-46-40-34-28-22-16-10-4)77-93(87)99(105)111-69-51-45-39-33-27-21-15-9-3)75-84(74-82)117-81-59-65-89-90(66-60-81)96(102(108)114-72-54-48-42-36-30-24-18-12-6)78-95(89)101(107)113-71-53-47-41-35-29-23-17-11-5/h55-66,73-78H,7-54,67-72H2,1-6H3
InChIKeyFUPIXRLBTFNVHC-UHFFFAOYSA-N
XLogP30.16
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds66
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.26
LogP ≤ 530.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate with MolForge

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Related Compounds

hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
dioctyl benzene-1,2-dicarboxylate;phenoxybenzene
CID 158493945
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
hexadecyl 2,5-dichlorobenzoate
CID 100931505
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840

Frequently Asked Questions

What is the IUPAC name of didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate?
The IUPAC name of didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate (CID 101271590) is didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate.
What is the SMILES notation for didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate?
The canonical SMILES for didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate is CCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c2ccc(Oc3cc(Oc4ccc5c(C(=O)OCCCCCCCCCC)cc(C(=O)OCCCCCCCCCC)c-5cc4)cc(Oc4ccc5c(C(=O)OCCCCCCCCCC)cc(C(=O)OCCCCCCCCCC)c-5cc4)c3)ccc1-2.
What is the InChIKey of didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate?
The InChIKey is FUPIXRLBTFNVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H144O15/c1-7-13-19-25-31-37-43-49-67-109-97(103)91-76-92(98(104)110-68-50-44-38-32-26-20-14-8-2)86-62-56-79(55-61-85(86)91)115-82-73-83(116-80-57-63-87-88(64-58-80)94(100(106)112-70-52-46-40-34-28-22-16-10-4)77-93(87)99(105)111-69-51-45-39-33-27-21-15-9-3)75-84(74-82)117-81-59-65-89-90(66-60-81)96(102(108)114-72-54-48-42-36-30-24-18-12-6)78-95(89)101(107)113-71-53-47-41-35-29-23-17-11-5/h55-66,73-78H,7-54,67-72H2,1-6H3.
What are the key properties of didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate?
didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate has a molecular weight of 1610.26 g/mol, XLogP of 30.16, 66 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate is sourced from PubChem (CID 101271590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).