[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate

C60H48N2O2 — CID 59302166

IUPAC[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3c4ccccc4c(C=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C60H48N2O2/c1-5-60(63)64-53-38-36-52(37-39-53)62(49-30-18-44(4)19-31-49)51-34-22-46(23-35-51)25-41-59-56-12-8-6-10-54(56)58(55-11-7-9-13-57(55)59)40-24-45-20-32-50(33-21-45)61(47-26-14-42(2)15-27-47)48-28-16-43(3)17-29-48/h5-41H,1H2,2-4H3
InChIKeyHDJCLAZUAAKNAU-UHFFFAOYSA-N
MW829.06 g/mol
LogP16.29
Rot. Bonds12

About [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate

[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate (PubChem CID 59302166) has the molecular formula C60H48N2O2 and a molecular weight of 829.06 g/mol. Its IUPAC name is [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
PubChem CID59302166
Molecular FormulaC60H48N2O2
Molecular Weight829.06 g/mol
Exact Mass828.37
IUPAC Name[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3c4ccccc4c(C=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C60H48N2O2/c1-5-60(63)64-53-38-36-52(37-39-53)62(49-30-18-44(4)19-31-49)51-34-22-46(23-35-51)25-41-59-56-12-8-6-10-54(56)58(55-11-7-9-13-57(55)59)40-24-45-20-32-50(33-21-45)61(47-26-14-42(2)15-27-47)48-28-16-43(3)17-29-48/h5-41H,1H2,2-4H3
InChIKeyHDJCLAZUAAKNAU-UHFFFAOYSA-N
XLogP16.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate
CID 59302149
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192
[4-[4-(2-ethenoxyethyl)-N-[10-[2-(4-ethoxyphenyl)ethenyl]anthracen-9-yl]anilino]phenyl] prop-2-enoate
CID 59899796
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
CID 90291409
CID 90291409
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
2,4-dimethyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 58177582
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate (CID 59302166) is [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(C=Cc3c4ccccc4c(C=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate?
The InChIKey is HDJCLAZUAAKNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N2O2/c1-5-60(63)64-53-38-36-52(37-39-53)62(49-30-18-44(4)19-31-49)51-34-22-46(23-35-51)25-41-59-56-12-8-6-10-54(56)58(55-11-7-9-13-57(55)59)40-24-45-20-32-50(33-21-45)61(47-26-14-42(2)15-27-47)48-28-16-43(3)17-29-48/h5-41H,1H2,2-4H3.
What are the key properties of [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate?
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate has a molecular weight of 829.06 g/mol, XLogP of 16.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate is sourced from PubChem (CID 59302166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).