4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde

C45H27NO3 — CID 11399437

IUPAC4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C=O)cc4)cc3)c3ccc(C#Cc4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H27NO3/c47-31-40-13-7-34(8-14-40)1-4-37-19-25-43(26-20-37)46(44-27-21-38(22-28-44)5-2-35-9-15-41(32-48)16-10-35)45-29-23-39(24-30-45)6-3-36-11-17-42(33-49)18-12-36/h7-33H
InChIKeyIPSAUOKQTMXYEU-UHFFFAOYSA-N
MW629.72 g/mol
LogP8.79
Rot. Bonds6

About 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde

4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde (PubChem CID 11399437) has the molecular formula C45H27NO3 and a molecular weight of 629.72 g/mol. Its IUPAC name is 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
PubChem CID11399437
Molecular FormulaC45H27NO3
Molecular Weight629.72 g/mol
Exact Mass629.20
IUPAC Name4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
SMILESO=Cc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C=O)cc4)cc3)c3ccc(C#Cc4ccc(C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H27NO3/c47-31-40-13-7-34(8-14-40)1-4-37-19-25-43(26-20-37)46(44-27-21-38(22-28-44)5-2-35-9-15-41(32-48)16-10-35)45-29-23-39(24-30-45)6-3-36-11-17-42(33-49)18-12-36/h7-33H
InChIKeyIPSAUOKQTMXYEU-UHFFFAOYSA-N
XLogP8.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
4-[4-[4-(4-formylphenyl)-N-[4-(4-formylphenyl)phenyl]anilino]phenyl]benzaldehyde
CID 59742159
4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde
CID 58330919
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
4-methyl-N-[4-[2-[4-[4-[2-[4-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]-N-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 59498693
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
CID 53359467
4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)benzaldehyde
CID 102447385
trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate
CID 11297174
4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
CID 158727090

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
The IUPAC name of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde (CID 11399437) is 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde is O=Cc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C=O)cc4)cc3)c3ccc(C#Cc4ccc(C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
The InChIKey is IPSAUOKQTMXYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO3/c47-31-40-13-7-34(8-14-40)1-4-37-19-25-43(26-20-37)46(44-27-21-38(22-28-44)5-2-35-9-15-41(32-48)16-10-35)45-29-23-39(24-30-45)6-3-36-11-17-42(33-49)18-12-36/h7-33H.
What are the key properties of 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde?
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde has a molecular weight of 629.72 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde is sourced from PubChem (CID 11399437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).