3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde

C91H78O13 — CID 101265735

IUPAC3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
SMILESO=Cc1cc(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C91H78O13/c92-54-76-46-80(99-64-77-48-82(93-55-67-28-10-1-11-29-67)89(101-61-73-40-22-7-23-41-73)83(49-77)94-56-68-30-12-2-13-31-68)88(104-66-79-52-86(97-59-71-36-18-5-19-37-71)91(103-63-75-44-26-9-27-45-75)87(53-79)98-60-72-38-20-6-21-39-72)81(47-76)100-65-78-50-84(95-57-69-32-14-3-15-33-69)90(102-62-74-42-24-8-25-43-74)85(51-78)96-58-70-34-16-4-17-35-70/h1-54H,55-66H2
InChIKeyBUAFTYSCMGUTFJ-UHFFFAOYSA-N
MW1379.61 g/mol
LogP20.45
Rot. Bonds37

About 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde

3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde (PubChem CID 101265735) has the molecular formula C91H78O13 and a molecular weight of 1379.61 g/mol. Its IUPAC name is 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
PubChem CID101265735
Molecular FormulaC91H78O13
Molecular Weight1379.61 g/mol
Exact Mass1378.54
IUPAC Name3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
SMILESO=Cc1cc(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C91H78O13/c92-54-76-46-80(99-64-77-48-82(93-55-67-28-10-1-11-29-67)89(101-61-73-40-22-7-23-41-73)83(49-77)94-56-68-30-12-2-13-31-68)88(104-66-79-52-86(97-59-71-36-18-5-19-37-71)91(103-63-75-44-26-9-27-45-75)87(53-79)98-60-72-38-20-6-21-39-72)81(47-76)100-65-78-50-84(95-57-69-32-14-3-15-33-69)90(102-62-74-42-24-8-25-43-74)85(51-78)96-58-70-34-16-4-17-35-70/h1-54H,55-66H2
InChIKeyBUAFTYSCMGUTFJ-UHFFFAOYSA-N
XLogP20.45
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.61
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxynaphthalene-2-carbaldehyde
CID 71757507
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
3-fluoro-4-methoxy-5-phenylmethoxybenzaldehyde
CID 563706
4-hydroxy-3-iodo-5-phenylmethoxybenzaldehyde
CID 22456878
(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid
CID 167726759
3-ethoxy-4-iodo-5-phenylmethoxybenzaldehyde
CID 22636947
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
(E)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-ol
CID 11775336
3-bromo-4-phenylmethoxy-5-(trifluoromethoxy)benzaldehyde
CID 162531112
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246
5-methoxy-4-phenylmethoxynaphthalene-2-carbaldehyde
CID 46909849

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde (CID 101265735) is 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde is O=Cc1cc(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c(OCc2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)c1.
What is the InChIKey of 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde?
The InChIKey is BUAFTYSCMGUTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H78O13/c92-54-76-46-80(99-64-77-48-82(93-55-67-28-10-1-11-29-67)89(101-61-73-40-22-7-23-41-73)83(49-77)94-56-68-30-12-2-13-31-68)88(104-66-79-52-86(97-59-71-36-18-5-19-37-71)91(103-63-75-44-26-9-27-45-75)87(53-79)98-60-72-38-20-6-21-39-72)81(47-76)100-65-78-50-84(95-57-69-32-14-3-15-33-69)90(102-62-74-42-24-8-25-43-74)85(51-78)96-58-70-34-16-4-17-35-70/h1-54H,55-66H2.
What are the key properties of 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde?
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde has a molecular weight of 1379.61 g/mol, XLogP of 20.45, 37 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 101265735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).