[4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol

C88H163NO2 — CID 177254425

IUPAC[4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(C/N=C/c2cocc2CO)c(CCCCCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C88H163NO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-83-76-77-84(78-89-79-85-81-91-82-86(85)80-90)88(75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)87(83)74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h76-77,79,81-82,90H,4-75,78,80H2,1-3H3/b89-79+
InChIKeyPMGXFCYPBOUQNI-GZAYIRMOSA-N
MW1267.28 g/mol
LogP31.00
Rot. Bonds76

About [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol

[4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol (PubChem CID 177254425) has the molecular formula C88H163NO2 and a molecular weight of 1267.28 g/mol. Its IUPAC name is [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol.

Molecular Properties

Compound Name[4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol
PubChem CID177254425
Molecular FormulaC88H163NO2
Molecular Weight1267.28 g/mol
Exact Mass1266.27
IUPAC Name[4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(C/N=C/c2cocc2CO)c(CCCCCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C88H163NO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-83-76-77-84(78-89-79-85-81-91-82-86(85)80-90)88(75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)87(83)74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h76-77,79,81-82,90H,4-75,78,80H2,1-3H3/b89-79+
InChIKeyPMGXFCYPBOUQNI-GZAYIRMOSA-N
XLogP31.00
TPSA45.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds76
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.28
LogP ≤ 531.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(4,5-diethoxythiophen-3-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine
CID 177254444
1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine
CID 177254397
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
4-hexylfuran-3-carbaldehyde
CID 139709564
3,4-diheptyl-2-hexylphenol
CID 66866250
(2-octylphenyl)methanol
CID 19826681
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
1,2,3,4-tetrabutylbenzene
CID 11220391
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380

Frequently Asked Questions

What is the IUPAC name of [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol?
The IUPAC name of [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol (CID 177254425) is [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol.
What is the SMILES notation for [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol?
The canonical SMILES for [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol is CCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(C/N=C/c2cocc2CO)c(CCCCCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol?
The InChIKey is PMGXFCYPBOUQNI-GZAYIRMOSA-N. The full InChI is InChI=1S/C88H163NO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-83-76-77-84(78-89-79-85-81-91-82-86(85)80-90)88(75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)87(83)74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h76-77,79,81-82,90H,4-75,78,80H2,1-3H3/b89-79+.
What are the key properties of [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol?
[4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol has a molecular weight of 1267.28 g/mol, XLogP of 31.00, 76 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol is sourced from PubChem (CID 177254425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).