[4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

C70H50N2O4S — CID 58520047

IUPAC[4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)s4)cc3)cc2)cc1
InChIInChI=1S/C70H50N2O4S/c1-3-69(73)75-65-43-27-55(28-44-65)53-19-35-61(36-20-53)72(62-37-21-54(22-38-62)56-29-45-66(46-30-56)76-70(74)4-2)64-41-25-58(26-42-64)68-48-47-67(77-68)57-23-39-63(40-24-57)71(59-31-15-51(16-32-59)49-11-7-5-8-12-49)60-33-17-52(18-34-60)50-13-9-6-10-14-50/h3-48H,1-2H2
InChIKeyPKFCZDQOHIRRHK-UHFFFAOYSA-N
MW1015.25 g/mol
LogP18.87
Rot. Bonds16

About [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520047) has the molecular formula C70H50N2O4S and a molecular weight of 1015.25 g/mol. Its IUPAC name is [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
PubChem CID58520047
Molecular FormulaC70H50N2O4S
Molecular Weight1015.25 g/mol
Exact Mass1014.35
IUPAC Name[4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)s4)cc3)cc2)cc1
InChIInChI=1S/C70H50N2O4S/c1-3-69(73)75-65-43-27-55(28-44-65)53-19-35-61(36-20-53)72(62-37-21-54(22-38-62)56-29-45-66(46-30-56)76-70(74)4-2)64-41-25-58(26-42-64)68-48-47-67(77-68)57-23-39-63(40-24-57)71(59-31-15-51(16-32-59)49-11-7-5-8-12-49)60-33-17-52(18-34-60)50-13-9-6-10-14-50/h3-48H,1-2H2
InChIKeyPKFCZDQOHIRRHK-UHFFFAOYSA-N
XLogP18.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.25
LogP ≤ 518.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 58520047) is [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)s4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is PKFCZDQOHIRRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N2O4S/c1-3-69(73)75-65-43-27-55(28-44-65)53-19-35-61(36-20-53)72(62-37-21-54(22-38-62)56-29-45-66(46-30-56)76-70(74)4-2)64-41-25-58(26-42-64)68-48-47-67(77-68)57-23-39-63(40-24-57)71(59-31-15-51(16-32-59)49-11-7-5-8-12-49)60-33-17-52(18-34-60)50-13-9-6-10-14-50/h3-48H,1-2H2.
What are the key properties of [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 1015.25 g/mol, XLogP of 18.87, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[4-[5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).