2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol

C76H128N2O8 — CID 136823290

IUPAC2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol
SMILESCCCCCCCCCCCCOc1cc(/N=C/c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2O)c(/N=C/c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2O)cc1OCCCCCCCCCCCC
InChIInChI=1S/C76H128N2O8/c1-7-13-19-25-31-33-35-37-43-49-53-83-73-59-67(77-63-65-57-71(81-51-45-39-27-21-15-9-3)75(61-69(65)79)85-55-47-41-29-23-17-11-5)68(60-74(73)84-54-50-44-38-36-34-32-26-20-14-8-2)78-64-66-58-72(82-52-46-40-28-22-16-10-4)76(62-70(66)80)86-56-48-42-30-24-18-12-6/h57-64,79-80H,7-56H2,1-6H3/b77-63+,78-64+
InChIKeyMHPYFCCAXAECOF-UXERTEIGSA-N
MW1197.87 g/mol
LogP24.16
Rot. Bonds60

About 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol

2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol (PubChem CID 136823290) has the molecular formula C76H128N2O8 and a molecular weight of 1197.87 g/mol. Its IUPAC name is 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol.

Molecular Properties

Compound Name2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol
PubChem CID136823290
Molecular FormulaC76H128N2O8
Molecular Weight1197.87 g/mol
Exact Mass1196.97
IUPAC Name2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol
SMILESCCCCCCCCCCCCOc1cc(/N=C/c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2O)c(/N=C/c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2O)cc1OCCCCCCCCCCCC
InChIInChI=1S/C76H128N2O8/c1-7-13-19-25-31-33-35-37-43-49-53-83-73-59-67(77-63-65-57-71(81-51-45-39-27-21-15-9-3)75(61-69(65)79)85-55-47-41-29-23-17-11-5)68(60-74(73)84-54-50-44-38-36-34-32-26-20-14-8-2)78-64-66-58-72(82-52-46-40-28-22-16-10-4)76(62-70(66)80)86-56-48-42-30-24-18-12-6/h57-64,79-80H,7-56H2,1-6H3/b77-63+,78-64+
InChIKeyMHPYFCCAXAECOF-UXERTEIGSA-N
XLogP24.16
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds60
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.87
LogP ≤ 524.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
CID 136801601
2-[[4-chloro-2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-tetradecoxyphenol
CID 136754183
2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol
CID 136820001
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
5-decoxy-2-[[2-[(E)-(4-decoxy-2-hydroxyphenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenol
CID 177472092
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol?
The IUPAC name of 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol (CID 136823290) is 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol.
What is the SMILES notation for 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol?
The canonical SMILES for 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol is CCCCCCCCCCCCOc1cc(/N=C/c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2O)c(/N=C/c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2O)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol?
The InChIKey is MHPYFCCAXAECOF-UXERTEIGSA-N. The full InChI is InChI=1S/C76H128N2O8/c1-7-13-19-25-31-33-35-37-43-49-53-83-73-59-67(77-63-65-57-71(81-51-45-39-27-21-15-9-3)75(61-69(65)79)85-55-47-41-29-23-17-11-5)68(60-74(73)84-54-50-44-38-36-34-32-26-20-14-8-2)78-64-66-58-72(82-52-46-40-28-22-16-10-4)76(62-70(66)80)86-56-48-42-30-24-18-12-6/h57-64,79-80H,7-56H2,1-6H3/b77-63+,78-64+.
What are the key properties of 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol?
2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol has a molecular weight of 1197.87 g/mol, XLogP of 24.16, 60 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol is sourced from PubChem (CID 136823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).