4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde

C59H48N2O3 — CID 59905392

IUPAC4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
SMILESCCOc1ccc(N(c2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(N(c7ccc(C)cc7)c7ccc(C=O)cc7)cc6)ccc5cc4c3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H48N2O3/c1-4-64-59-35-31-57(32-36-59)61(56-29-33-58(63-3)34-30-56)54-25-15-44(16-26-54)8-10-46-12-20-49-39-50-37-45(11-19-48(50)40-51(49)38-46)9-7-43-13-23-53(24-14-43)60(52-21-5-42(2)6-22-52)55-27-17-47(41-62)18-28-55/h5-41H,4H2,1-3H3
InChIKeyKRMAMDPQKHTAAR-UHFFFAOYSA-N
MW833.04 g/mol
LogP15.80
Rot. Bonds14

About 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde

4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde (PubChem CID 59905392) has the molecular formula C59H48N2O3 and a molecular weight of 833.04 g/mol. Its IUPAC name is 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde.

Molecular Properties

Compound Name4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
PubChem CID59905392
Molecular FormulaC59H48N2O3
Molecular Weight833.04 g/mol
Exact Mass832.37
IUPAC Name4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
SMILESCCOc1ccc(N(c2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(N(c7ccc(C)cc7)c7ccc(C=O)cc7)cc6)ccc5cc4c3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H48N2O3/c1-4-64-59-35-31-57(32-36-59)61(56-29-33-58(63-3)34-30-56)54-25-15-44(16-26-54)8-10-46-12-20-49-39-50-37-45(11-19-48(50)40-51(49)38-46)9-7-43-13-23-53(24-14-43)60(52-21-5-42(2)6-22-52)55-27-17-47(41-62)18-28-55/h5-41H,4H2,1-3H3
InChIKeyKRMAMDPQKHTAAR-UHFFFAOYSA-N
XLogP15.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.04
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?
The IUPAC name of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde (CID 59905392) is 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde.
What is the SMILES notation for 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?
The canonical SMILES for 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde is CCOc1ccc(N(c2ccc(C=Cc3ccc4cc5cc(C=Cc6ccc(N(c7ccc(C)cc7)c7ccc(C=O)cc7)cc6)ccc5cc4c3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?
The InChIKey is KRMAMDPQKHTAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N2O3/c1-4-64-59-35-31-57(32-36-59)61(56-29-33-58(63-3)34-30-56)54-25-15-44(16-26-54)8-10-46-12-20-49-39-50-37-45(11-19-48(50)40-51(49)38-46)9-7-43-13-23-53(24-14-43)60(52-21-5-42(2)6-22-52)55-27-17-47(41-62)18-28-55/h5-41H,4H2,1-3H3.
What are the key properties of 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde?
4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde has a molecular weight of 833.04 g/mol, XLogP of 15.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde is sourced from PubChem (CID 59905392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).