4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde

C44H42N2O2 — CID 89418016

IUPAC4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde
SMILESCOc1ccc(N(c2ccc(CCc3ccc(N(c4ccc(C=O)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C44H42N2O2/c1-31-6-16-42(28-33(31)3)45(40-22-14-37(30-47)15-23-40)38-18-10-35(11-19-38)8-9-36-12-20-39(21-13-36)46(41-24-26-44(48-5)27-25-41)43-17-7-32(2)34(4)29-43/h6-7,10-30H,8-9H2,1-5H3
InChIKeyRNUQWGZQGXUDLE-UHFFFAOYSA-N
MW630.83 g/mol
LogP11.47
Rot. Bonds11

About 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde

4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde (PubChem CID 89418016) has the molecular formula C44H42N2O2 and a molecular weight of 630.83 g/mol. Its IUPAC name is 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde.

Molecular Properties

Compound Name4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde
PubChem CID89418016
Molecular FormulaC44H42N2O2
Molecular Weight630.83 g/mol
Exact Mass630.32
IUPAC Name4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde
SMILESCOc1ccc(N(c2ccc(CCc3ccc(N(c4ccc(C=O)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C44H42N2O2/c1-31-6-16-42(28-33(31)3)45(40-22-14-37(30-47)15-23-40)38-18-10-35(11-19-38)8-9-36-12-20-39(21-13-36)46(41-24-26-44(48-5)27-25-41)43-17-7-32(2)34(4)29-43/h6-7,10-30H,8-9H2,1-5H3
InChIKeyRNUQWGZQGXUDLE-UHFFFAOYSA-N
XLogP11.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(4-formylphenyl)-4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]methyl]anilino]benzaldehyde
CID 58214212
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde
CID 58205438
4-(N-(4-formylphenyl)anilino)benzaldehyde;4-methoxy-N-(4-methoxyphenyl)-N-phenylaniline;propane
CID 123717319
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
N-[4-(2-aminoethyl)phenyl]-N-(3,4-dimethylphenyl)-3,4-dimethylaniline
CID 22900107
(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate
CID 89419347
4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
CID 59905392
N-[4-[4-[N-(3,4-dimethylphenyl)-4-(2-methoxyethyl)anilino]phenyl]phenyl]-3,4-dimethyl-N-(4-propylphenyl)aniline
CID 59649188
4-[3-[4-[4-[3-(4-formylphenoxy)phenyl]-N-[4-[3-(4-methoxyphenoxy)phenyl]phenyl]anilino]phenyl]phenoxy]benzaldehyde
CID 87414261
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde?
The IUPAC name of 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde (CID 89418016) is 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde.
What is the SMILES notation for 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde?
The canonical SMILES for 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde is COc1ccc(N(c2ccc(CCc3ccc(N(c4ccc(C=O)cc4)c4ccc(C)c(C)c4)cc3)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde?
The InChIKey is RNUQWGZQGXUDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O2/c1-31-6-16-42(28-33(31)3)45(40-22-14-37(30-47)15-23-40)38-18-10-35(11-19-38)8-9-36-12-20-39(21-13-36)46(41-24-26-44(48-5)27-25-41)43-17-7-32(2)34(4)29-43/h6-7,10-30H,8-9H2,1-5H3.
What are the key properties of 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde?
4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde has a molecular weight of 630.83 g/mol, XLogP of 11.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3,4-dimethylphenyl)-4-[2-[4-(N-(3,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethyl]anilino]benzaldehyde is sourced from PubChem (CID 89418016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).