4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde

C57H47NO6 — CID 129173668

IUPAC4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde
SMILESO=CC1=CCC(OC2=C[C@H](c3ccc(N(C4=CC[C@H](c5cccc(OC6C=CC(C=O)=CC6)c5)C=C4)c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)cc3)CC=C2)C=C1
InChIInChI=1S/C57H47NO6/c59-37-40-10-28-52(29-11-40)62-55-7-1-4-46(34-55)43-16-22-49(23-17-43)58(50-24-18-44(19-25-50)47-5-2-8-56(35-47)63-53-30-12-41(38-60)13-31-53)51-26-20-45(21-27-51)48-6-3-9-57(36-48)64-54-32-14-42(39-61)15-33-54/h1-5,7-18,20-30,32,34-39,44,48,53-54H,6,19,31,33H2/t44-,48-,53?,54?/m1/s1
InChIKeyFAPNORSXUJUBRS-ZISJXJFSSA-N
MW842.00 g/mol
LogP12.95
Rot. Bonds15

About 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde

4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde (PubChem CID 129173668) has the molecular formula C57H47NO6 and a molecular weight of 842.00 g/mol. Its IUPAC name is 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde
PubChem CID129173668
Molecular FormulaC57H47NO6
Molecular Weight842.00 g/mol
Exact Mass841.34
IUPAC Name4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde
SMILESO=CC1=CCC(OC2=C[C@H](c3ccc(N(C4=CC[C@H](c5cccc(OC6C=CC(C=O)=CC6)c5)C=C4)c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)cc3)CC=C2)C=C1
InChIInChI=1S/C57H47NO6/c59-37-40-10-28-52(29-11-40)62-55-7-1-4-46(34-55)43-16-22-49(23-17-43)58(50-24-18-44(19-25-50)47-5-2-8-56(35-47)63-53-30-12-41(38-60)13-31-53)51-26-20-45(21-27-51)48-6-3-9-57(36-48)64-54-32-14-42(39-61)15-33-54/h1-5,7-18,20-30,32,34-39,44,48,53-54H,6,19,31,33H2/t44-,48-,53?,54?/m1/s1
InChIKeyFAPNORSXUJUBRS-ZISJXJFSSA-N
XLogP12.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.00
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde?
The IUPAC name of 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde (CID 129173668) is 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde.
What is the SMILES notation for 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde?
The canonical SMILES for 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde is O=CC1=CCC(OC2=C[C@H](c3ccc(N(C4=CC[C@H](c5cccc(OC6C=CC(C=O)=CC6)c5)C=C4)c4ccc(-c5cccc(Oc6ccc(C=O)cc6)c5)cc4)cc3)CC=C2)C=C1.
What is the InChIKey of 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde?
The InChIKey is FAPNORSXUJUBRS-ZISJXJFSSA-N. The full InChI is InChI=1S/C57H47NO6/c59-37-40-10-28-52(29-11-40)62-55-7-1-4-46(34-55)43-16-22-49(23-17-43)58(50-24-18-44(19-25-50)47-5-2-8-56(35-47)63-53-30-12-41(38-60)13-31-53)51-26-20-45(21-27-51)48-6-3-9-57(36-48)64-54-32-14-42(39-61)15-33-54/h1-5,7-18,20-30,32,34-39,44,48,53-54H,6,19,31,33H2/t44-,48-,53?,54?/m1/s1.
What are the key properties of 4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde?
4-[3-[4-[4-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde has a molecular weight of 842.00 g/mol, XLogP of 12.95, 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-[(1R)-3-(4-formylcyclohexa-2,4-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-N-[(4S)-4-[3-(4-formylcyclohexa-2,4-dien-1-yl)oxyphenyl]cyclohexa-1,5-dien-1-yl]anilino]phenyl]phenoxy]benzaldehyde is sourced from PubChem (CID 129173668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).