3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde

C57H46N4O3 — CID 126595640

IUPAC3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde
SMILESCOc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C=O)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(OC)c4)cc3)cc2)c1
InChIInChI=1S/C57H46N4O3/c1-63-56-25-13-23-54(40-56)60(45-18-8-4-9-19-45)51-35-29-48(30-36-51)58(47-27-33-50(34-28-47)59(44-16-6-3-7-17-44)53-22-12-15-43(39-53)42-62)49-31-37-52(38-32-49)61(46-20-10-5-11-21-46)55-24-14-26-57(41-55)64-2/h3-42H,1-2H3
InChIKeyPHUGZBUXQTXSPU-UHFFFAOYSA-N
MW835.02 g/mol
LogP15.40
Rot. Bonds15

About 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde

3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde (PubChem CID 126595640) has the molecular formula C57H46N4O3 and a molecular weight of 835.02 g/mol. Its IUPAC name is 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde.

Molecular Properties

Compound Name3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde
PubChem CID126595640
Molecular FormulaC57H46N4O3
Molecular Weight835.02 g/mol
Exact Mass834.36
IUPAC Name3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde
SMILESCOc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C=O)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(OC)c4)cc3)cc2)c1
InChIInChI=1S/C57H46N4O3/c1-63-56-25-13-23-54(40-56)60(45-18-8-4-9-19-45)51-35-29-48(30-36-51)58(47-27-33-50(34-28-47)59(44-16-6-3-7-17-44)53-22-12-15-43(39-53)42-62)49-31-37-52(38-32-49)61(46-20-10-5-11-21-46)55-24-14-26-57(41-55)64-2/h3-42H,1-2H3
InChIKeyPHUGZBUXQTXSPU-UHFFFAOYSA-N
XLogP15.40
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 515.40
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

1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
3-methoxy-N-(3-methoxyphenyl)-N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]aniline
CID 69462204
N-[4-[bis[4-(N-(3-methoxyphenyl)anilino)phenyl]methyl]phenyl]-3-methoxy-N-phenylaniline
CID 58939356
4-(N-(4-formylphenyl)anilino)benzaldehyde;4-methoxy-N-(4-methoxyphenyl)-N-phenylaniline;propane
CID 123717319
4-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 166938463
3-methoxy-N-(3-methoxyphenyl)-N-(4-methylphenyl)aniline
CID 23399554
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;3-methoxy-N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-4-methyl-N-phenylaniline;hydrate
CID 161136163
3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
CID 18996817
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155
1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine
CID 54275542

Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde?
The IUPAC name of 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde (CID 126595640) is 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde.
What is the SMILES notation for 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde?
The canonical SMILES for 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde is COc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C=O)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(OC)c4)cc3)cc2)c1.
What is the InChIKey of 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde?
The InChIKey is PHUGZBUXQTXSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N4O3/c1-63-56-25-13-23-54(40-56)60(45-18-8-4-9-19-45)51-35-29-48(30-36-51)58(47-27-33-50(34-28-47)59(44-16-6-3-7-17-44)53-22-12-15-43(39-53)42-62)49-31-37-52(38-32-49)61(46-20-10-5-11-21-46)55-24-14-26-57(41-55)64-2/h3-42H,1-2H3.
What are the key properties of 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde?
3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde has a molecular weight of 835.02 g/mol, XLogP of 15.40, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]anilino]phenyl]anilino)benzaldehyde is sourced from PubChem (CID 126595640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).