4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde

C57H41NO6 — CID 87414261

IUPAC4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde
SMILESCOc1ccc(Oc2cccc(-c3ccc(N(c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C57H41NO6/c1-61-51-31-33-54(34-32-51)64-57-10-4-7-47(37-57)44-19-25-50(26-20-44)58(48-21-15-42(16-22-48)45-5-2-8-55(35-45)62-52-27-11-40(38-59)12-28-52)49-23-17-43(18-24-49)46-6-3-9-56(36-46)63-53-29-13-41(39-60)14-30-53/h2-39H,1H3
InChIKeyKIUFECHNYUUWFL-UHFFFAOYSA-N
MW835.96 g/mol
LogP15.17
Rot. Bonds15

About 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde

4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde (PubChem CID 87414261) has the molecular formula C57H41NO6 and a molecular weight of 835.96 g/mol. Its IUPAC name is 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde
PubChem CID87414261
Molecular FormulaC57H41NO6
Molecular Weight835.96 g/mol
Exact Mass835.29
IUPAC Name4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde
SMILESCOc1ccc(Oc2cccc(-c3ccc(N(c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C57H41NO6/c1-61-51-31-33-54(34-32-51)64-57-10-4-7-47(37-57)44-19-25-50(26-20-44)58(48-21-15-42(16-22-48)45-5-2-8-55(35-45)62-52-27-11-40(38-59)12-28-52)49-23-17-43(18-24-49)46-6-3-9-56(36-46)63-53-29-13-41(39-60)14-30-53/h2-39H,1H3
InChIKeyKIUFECHNYUUWFL-UHFFFAOYSA-N
XLogP15.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.96
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-ethenylphenoxy)phenyl]-N,N-bis[4-[3-(4-ethenylphenoxy)phenyl]phenyl]aniline
CID 59196876
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
4-(N-(4-formylphenyl)anilino)benzaldehyde;4-methoxy-N-(4-methoxyphenyl)-N-phenylaniline;propane
CID 123717319
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155
4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212
S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate
CID 142883774
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
4-[3-(N-[9-(4-methoxyphenyl)carbazol-3-yl]-4-phenylanilino)carbazol-9-yl]benzaldehyde
CID 126585558
4-[4-[4-(4-formylphenyl)-N-[4-(4-formylphenyl)phenyl]anilino]phenyl]benzaldehyde
CID 59742159
4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde
CID 58205438
5-N,7-N-bis(4-methoxyphenyl)-5-N,7-N-bis(4-methylphenyl)azulene-5,7-diamine
CID 139606545
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde?
The IUPAC name of 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde (CID 87414261) is 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde?
The canonical SMILES for 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde is COc1ccc(Oc2cccc(-c3ccc(N(c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde?
The InChIKey is KIUFECHNYUUWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41NO6/c1-61-51-31-33-54(34-32-51)64-57-10-4-7-47(37-57)44-19-25-50(26-20-44)58(48-21-15-42(16-22-48)45-5-2-8-55(35-45)62-52-27-11-40(38-59)12-28-52)49-23-17-43(18-24-49)46-6-3-9-56(36-46)63-53-29-13-41(39-60)14-30-53/h2-39H,1H3.
What are the key properties of 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde?
4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde has a molecular weight of 835.96 g/mol, XLogP of 15.17, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde is sourced from PubChem (CID 87414261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).